inchi
stringlengths 17
86
| smiles
stringlengths 1
28
| rotational_constant_a
float64 0
620k
| rotational_constant_b
float64 0.34
438
| rotational_constant_c
float64 0.33
283
| dipole_moment
float64 0
29.6
| polarizability
float64 6.31
197
| homo
float64 -0.43
-0.1
| lumo
float64 -0.18
0.19
| gap
float64 0.02
0.62
| r2
float64 19
3.37k
| zero_point_energy
float64 0.02
0.27
| u0
float64 -714.57
-40.48
| u298
float64 -714.56
-40.48
| h298
float64 -714.56
-40.48
| g298
float64 -714.6
-40.5
| heat_capacity
float64 6
47
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C5H8F3N/c1-9-2-4(3-9)5(6,7)8/h4H,2-3H2,1H3
|
CN1CC(C1)C(F)(F)F
| 3.44816
| 0.98382
| 0.94301
| 1.5858
| 61.98
| -0.2241
| 0.0786
| 0.3027
| 1,269.9111
| 0.132347
| -549.495021
| -549.486401
| -549.485456
| -549.529138
| 31.302
|
InChI=1S/C5H7F3O/c1-4(2-3(4)9)5(6,7)8/h3,9H,2H2,1H3/t3-,4-/m1/s1
|
CC1(CC1O)C(F)(F)F
| 2.6059
| 1.24506
| 1.15767
| 2.6781
| 57.67
| -0.2728
| 0.0679
| 0.3407
| 1,097.4151
| 0.118858
| -569.384067
| -569.375024
| -569.37408
| -569.417963
| 33.281
|
InChI=1S/C4H6F3NO/c5-4(6,7)3(8)1-2(3)9/h2,9H,1,8H2/t2-,3+/m1/s1
|
NC1(CC1O)C(F)(F)F
| 2.67699
| 1.24227
| 1.16372
| 1.9359
| 54.06
| -0.247
| 0.0656
| 0.3126
| 1,073.1055
| 0.108648
| -585.431921
| -585.423383
| -585.422439
| -585.465208
| 32.116
|
InChI=1S/C4H5F3O2/c5-4(6,7)3(9)1-2(3)8/h2,8-9H,1H2/t2-,3+/m0/s1
|
OC1CC1(O)C(F)(F)F
| 2.73809
| 1.24379
| 1.17189
| 2.861
| 50.71
| -0.259
| 0.0411
| 0.3001
| 1,055.1089
| 0.095399
| -605.303874
| -605.295359
| -605.294415
| -605.3372
| 31.616
|
InChI=1S/C6H9F3/c1-4-3-5(4,2)6(7,8)9/h4H,3H2,1-2H3/t4-,5-/m0/s1
|
CC1CC1(C)C(F)(F)F
| 2.54272
| 1.23429
| 1.14871
| 2.2481
| 64.7
| -0.2877
| 0.0874
| 0.3751
| 1,154.7058
| 0.142393
| -533.462415
| -533.453007
| -533.452063
| -533.496783
| 34.574
|
InChI=1S/C5H8F3N/c1-3-2-4(3,9)5(6,7)8/h3H,2,9H2,1H3/t3-,4+/m0/s1
|
CC1CC1(N)C(F)(F)F
| 2.59891
| 1.23725
| 1.16004
| 3.2362
| 61.05
| -0.2439
| 0.0686
| 0.3125
| 1,129.9394
| 0.131232
| -549.503966
| -549.494597
| -549.493653
| -549.538217
| 34.411
|
InChI=1S/C5H7F3O/c1-3-2-4(3,9)5(6,7)8/h3,9H,2H2,1H3/t3-,4+/m0/s1
|
CC1CC1(O)C(F)(F)F
| 2.65178
| 1.23722
| 1.16724
| 1.863
| 57.94
| -0.275
| 0.07
| 0.345
| 1,110.5923
| 0.118821
| -569.385046
| -569.37603
| -569.375086
| -569.418859
| 33.255
|
InChI=1S/C5H8F3N/c1-3-4(2,9-3)5(6,7)8/h3,9H,1-2H3/t3-,4+/m1/s1
|
CC1NC1(C)C(F)(F)F
| 2.59628
| 1.24387
| 1.14663
| 1.3608
| 61.43
| -0.2624
| 0.085
| 0.3473
| 1,134.7075
| 0.131105
| -549.505228
| -549.495979
| -549.495035
| -549.539471
| 33.721
|
InChI=1S/C5H7F3O/c1-3-4(2,9-3)5(6,7)8/h3H,1-2H3/t3-,4+/m1/s1
|
CC1OC1(C)C(F)(F)F
| 2.65952
| 1.24437
| 1.1401
| 2.6248
| 57.89
| -0.2812
| 0.0799
| 0.3611
| 1,122.5339
| 0.117987
| -569.386953
| -569.377684
| -569.37674
| -569.421445
| 33.156
|
InChI=1S/C5H8F3N/c1-4(3-9(4)2)5(6,7)8/h3H2,1-2H3/t4-,9?/m1/s1
|
CN1CC1(C)C(F)(F)F
| 2.57798
| 1.28264
| 1.19221
| 2.9265
| 61.67
| -0.2429
| 0.0818
| 0.3247
| 1,109.6755
| 0.130427
| -549.492085
| -549.482823
| -549.481878
| -549.526344
| 33.666
|
InChI=1S/C5H7F3O/c6-5(7,8)2-3-1-4(3)9/h3-4,9H,1-2H2/t3-,4-/m0/s1
|
OC1CC1CC(F)(F)F
| 3.23934
| 0.9207
| 0.87324
| 2.7463
| 57.78
| -0.2681
| 0.0716
| 0.3397
| 1,313.3166
| 0.119841
| -569.38064
| -569.371877
| -569.370933
| -569.415113
| 31.989
|
InChI=1S/C6H9F3/c1-4-2-5(4)3-6(7,8)9/h4-5H,2-3H2,1H3/t4-,5-/m0/s1
|
CC1CC1CC(F)(F)F
| 3.22407
| 0.88878
| 0.84419
| 2.2632
| 64.97
| -0.2816
| 0.0849
| 0.3665
| 1,402.0526
| 0.143359
| -533.457412
| -533.448278
| -533.447333
| -533.492413
| 33.312
|
InChI=1S/C5H8F3N/c1-4-2-9(4)3-5(6,7)8/h4H,2-3H2,1H3/t4-,9?/m0/s1
|
CC1CN1CC(F)(F)F
| 3.30513
| 0.92504
| 0.87424
| 2.9763
| 62.08
| -0.2409
| 0.0799
| 0.3207
| 1,346.7958
| 0.131305
| -549.488452
| -549.479451
| -549.478507
| -549.523245
| 32.425
|
InChI=1S/C5H8F3N/c1-3-4(9-3)2-5(6,7)8/h3-4,9H,2H2,1H3/t3-,4+/m1/s1
|
CC1NC1CC(F)(F)F
| 3.35801
| 0.87353
| 0.83268
| 2.7951
| 61.83
| -0.2556
| 0.072
| 0.3276
| 1,398.8026
| 0.131854
| -549.500304
| -549.491232
| -549.490288
| -549.535455
| 32.539
|
InChI=1S/C5H7F3O/c1-3-4(9-3)2-5(6,7)8/h3-4H,2H2,1H3/t3-,4+/m1/s1
|
CC1OC1CC(F)(F)F
| 3.42452
| 0.88563
| 0.84855
| 3.231
| 58.31
| -0.2737
| 0.0853
| 0.3591
| 1,364.5174
| 0.119024
| -569.382471
| -569.373489
| -569.372545
| -569.417632
| 31.797
|
InChI=1S/C5H8F3N/c1-9-3-4(9)2-5(6,7)8/h4H,2-3H2,1H3/t4-,9?/m1/s1
|
CN1CC1CC(F)(F)F
| 3.02987
| 1.03097
| 0.93414
| 2.2908
| 61.86
| -0.2344
| 0.083
| 0.3174
| 1,263.3613
| 0.13153
| -549.488072
| -549.479167
| -549.478223
| -549.52258
| 32.323
|
InChI=1S/C5H7F3O/c6-5(7,8)3-1-2-4(3)9/h3-4,9H,1-2H2/t3-,4+/m1/s1
|
OC1CCC1C(F)(F)F
| 2.43064
| 1.49738
| 1.184
| 1.9979
| 57.01
| -0.271
| 0.0678
| 0.3388
| 1,040.7543
| 0.120996
| -569.386729
| -569.378536
| -569.377592
| -569.419819
| 30.833
|
InChI=1S/C4H6F3NO/c5-4(6,7)3-2(9)1-8-3/h2-3,8-9H,1H2/t2-,3+/m0/s1
|
OC1CNC1C(F)(F)F
| 2.61299
| 1.39012
| 1.14325
| 2.7819
| 53.91
| -0.2464
| 0.0587
| 0.3051
| 1,052.5989
| 0.10947
| -585.422948
| -585.414695
| -585.413751
| -585.456605
| 30.181
|
InChI=1S/C4H5F3O2/c5-4(6,7)3-2(8)1-9-3/h2-3,8H,1H2/t2-,3+/m0/s1
|
OC1COC1C(F)(F)F
| 2.53874
| 1.51028
| 1.20418
| 2.7029
| 50.21
| -0.2716
| 0.0453
| 0.3168
| 997.7578
| 0.096446
| -605.300678
| -605.292387
| -605.291443
| -605.334252
| 29.502
|
InChI=1S/C6H9F3/c1-4-2-3-5(4)6(7,8)9/h4-5H,2-3H2,1H3/t4-,5+/m0/s1
|
CC1CCC1C(F)(F)F
| 2.3616
| 1.48168
| 1.16284
| 2.1136
| 64.27
| -0.3066
| 0.073
| 0.3797
| 1,093.0743
| 0.144212
| -533.460681
| -533.452068
| -533.451124
| -533.494102
| 32.356
|
InChI=1S/C5H8F3N/c1-3-2-9-4(3)5(6,7)8/h3-4,9H,2H2,1H3/t3-,4+/m0/s1
|
CC1CNC1C(F)(F)F
| 2.56214
| 1.35245
| 1.11998
| 2.7822
| 60.92
| -0.2398
| 0.0671
| 0.3068
| 1,108.2307
| 0.132941
| -549.49794
| -549.489349
| -549.488405
| -549.531786
| 31.538
|
InChI=1S/C5H7F3O/c1-3-2-9-4(3)5(6,7)8/h3-4H,2H2,1H3/t3-,4+/m0/s1
|
CC1COC1C(F)(F)F
| 2.43649
| 1.49816
| 1.17915
| 2.723
| 57.1
| -0.2669
| 0.0603
| 0.3272
| 1,050.7552
| 0.120265
| -569.378006
| -569.369504
| -569.36856
| -569.411718
| 30.693
|
InChI=1S/C5H7F3O/c1-3-4(2-9-3)5(6,7)8/h3-4H,2H2,1H3/t3-,4-/m1/s1
|
CC1OCC1C(F)(F)F
| 2.54171
| 1.40839
| 1.14021
| 1.5053
| 57.38
| -0.2581
| 0.0739
| 0.332
| 1,068.4348
| 0.120226
| -569.381389
| -569.372891
| -569.371947
| -569.415256
| 30.662
|
InChI=1S/C5H8F3N/c1-9-3-2-4(9)5(6,7)8/h4H,2-3H2,1H3/t4-/m0/s1
|
CN1CCC1C(F)(F)F
| 2.55065
| 1.32152
| 1.0696
| 2.5006
| 61.91
| -0.2289
| 0.0778
| 0.3067
| 1,141.7603
| 0.132197
| -549.496837
| -549.488155
| -549.487211
| -549.530783
| 31.483
|
InChI=1S/C4H6F3NO/c1-8-3-9-2-4(5,6)7/h3H,2H2,1H3
|
CN=COCC(F)(F)F
| 3.8293
| 0.77274
| 0.74464
| 2.6711
| 59.25
| -0.2631
| 0.015
| 0.2781
| 1,508.731
| 0.107012
| -585.443361
| -585.434082
| -585.433138
| -585.478953
| 31.663
|
InChI=1S/C5H5F3O/c6-5(7,8)3-1-2-4-9/h9H,3-4H2
|
OCC#CCC(F)(F)F
| 4.25496
| 0.61704
| 0.61419
| 2.4611
| 59.68
| -0.2606
| 0.0212
| 0.2818
| 1,747.5219
| 0.095255
| -568.157316
| -568.147792
| -568.146848
| -568.194256
| 32.002
|
InChI=1S/C6H7F3/c1-2-3-4-5-6(7,8)9/h2,5H2,1H3
|
CCC#CCC(F)(F)F
| 3.92325
| 0.64817
| 0.63568
| 2.1727
| 66.71
| -0.2599
| 0.0436
| 0.3035
| 1,767.8935
| 0.118992
| -532.243359
| -532.233649
| -532.232705
| -532.281286
| 33.228
|
InChI=1S/C4H5F3O2/c5-4(6,7)1-3(9)2-8/h8H,1-2H2
|
OCC(=O)CC(F)(F)F
| 3.12123
| 0.94386
| 0.86046
| 3.6742
| 51.82
| -0.2627
| -0.0317
| 0.2309
| 1,291.013
| 0.094482
| -605.336066
| -605.326725
| -605.32578
| -605.37275
| 31.675
|
InChI=1S/C5H7F3O/c1-2-4(9)3-5(6,7)8/h2-3H2,1H3
|
CCC(=O)CC(F)(F)F
| 3.77827
| 0.8275
| 0.78223
| 3.8701
| 58.41
| -0.2615
| -0.026
| 0.2355
| 1,456.9107
| 0.117846
| -569.422177
| -569.412512
| -569.411568
| -569.459381
| 33.087
|
InChI=1S/C4H6F3NO/c1-8-3(9)2-4(5,6)7/h2H2,1H3,(H,8,9)
|
CNC(=O)CC(F)(F)F
| 2.9707
| 1.00995
| 0.88851
| 2.5938
| 55.77
| -0.259
| 0.0182
| 0.2771
| 1,283.3184
| 0.10809
| -585.49157
| -585.482181
| -585.481237
| -585.527441
| 32.073
|
InChI=1S/C4H5F3O2/c1-9-3(8)2-4(5,6)7/h2H2,1H3
|
COC(=O)CC(F)(F)F
| 3.86864
| 0.87333
| 0.82312
| 3.4217
| 51.66
| -0.2878
| -0.0009
| 0.287
| 1,352.3794
| 0.095272
| -605.365498
| -605.35628
| -605.355336
| -605.402315
| 30.887
|
InChI=1S/C4H7F3N2/c1-8-3(9-2)4(5,6)7/h1-2H3,(H,8,9)
|
CNC(=NC)C(F)(F)F
| 2.03816
| 1.45033
| 1.00831
| 1.7174
| 62.33
| -0.2276
| 0.0097
| 0.2374
| 1,187.9781
| 0.118971
| -565.570273
| -565.560225
| -565.55928
| -565.606466
| 34.265
|
InChI=1S/C5H5F3O/c1-2-4(3-9)5(6,7)8/h1,4,9H,3H2/t4-/m1/s1
|
OCC(C#C)C(F)(F)F
| 1.83629
| 1.61742
| 1.03818
| 0.9396
| 56.3
| -0.2736
| 0.0328
| 0.3064
| 1,114.9339
| 0.095206
| -568.154734
| -568.145692
| -568.144748
| -568.189051
| 32.458
|
InChI=1S/C4H4F3NO/c5-4(6,7)3(1-8)2-9/h3,9H,2H2/t3-/m1/s1
|
OCC(C#N)C(F)(F)F
| 1.83236
| 1.63446
| 1.04411
| 2.6669
| 51.7
| -0.3029
| 0.0101
| 0.3131
| 1,089.8648
| 0.084812
| -584.258506
| -584.249804
| -584.24886
| -584.292638
| 30.479
|
InChI=1S/C6H7F3/c1-3-5(4-2)6(7,8)9/h1,5H,4H2,2H3/t5-/m1/s1
|
CCC(C#C)C(F)(F)F
| 2.078
| 1.34325
| 0.98106
| 1.9258
| 63.07
| -0.2783
| 0.0368
| 0.3151
| 1,212.344
| 0.118328
| -532.233807
| -532.22432
| -532.223376
| -532.268641
| 33.975
|
InChI=1S/C5H6F3N/c1-2-4(3-9)5(6,7)8/h4H,2H2,1H3/t4-/m0/s1
|
CCC(C#N)C(F)(F)F
| 2.12328
| 1.33751
| 0.98693
| 3.5937
| 58.34
| -0.3374
| 0.015
| 0.3524
| 1,187.5967
| 0.107917
| -548.339001
| -548.329827
| -548.328883
| -548.373765
| 31.995
|
InChI=1S/C5H6F3N/c1-3-4(9-2)5(6,7)8/h1,4,9H,2H3/t4-/m0/s1
|
CNC(C#C)C(F)(F)F
| 2.07876
| 1.39682
| 1.00848
| 2.4108
| 59.98
| -0.2457
| 0.0313
| 0.277
| 1,171.5871
| 0.107134
| -548.26674
| -548.257356
| -548.256412
| -548.3015
| 33.225
|
InChI=1S/C4H5F3N2/c1-9-3(2-8)4(5,6)7/h3,9H,1H3/t3-/m0/s1
|
CNC(C#N)C(F)(F)F
| 2.11945
| 1.3909
| 1.01388
| 2.9599
| 55.35
| -0.2681
| 0.0103
| 0.2784
| 1,147.4732
| 0.09668
| -564.371502
| -564.362424
| -564.36148
| -564.406137
| 31.325
|
InChI=1S/C5H5F3O/c1-3-4(9-2)5(6,7)8/h1,4H,2H3/t4-/m0/s1
|
COC(C#C)C(F)(F)F
| 1.77194
| 1.70989
| 1.05887
| 1.9843
| 57.05
| -0.2751
| 0.0181
| 0.2932
| 1,115.5019
| 0.09408
| -568.13846
| -568.1291
| -568.128156
| -568.173465
| 32.434
|
InChI=1S/C4H4F3NO/c1-9-3(2-8)4(5,6)7/h3H,1H3/t3-/m0/s1
|
COC(C#N)C(F)(F)F
| 2.13446
| 1.43635
| 1.03597
| 3.3821
| 52.06
| -0.3091
| -0.0064
| 0.3027
| 1,113.4431
| 0.083663
| -584.242805
| -584.23379
| -584.232846
| -584.277562
| 30.44
|
InChI=1S/C5H9F3O/c1-4(2,3-9)5(6,7)8/h9H,3H2,1-2H3
|
CC(C)(CO)C(F)(F)F
| 2.36058
| 1.21796
| 1.18129
| 1.9988
| 60.36
| -0.2782
| 0.0634
| 0.3417
| 1,137.7663
| 0.141408
| -570.603249
| -570.593152
| -570.592208
| -570.638091
| 36.603
|
InChI=1S/C4H8F3NO/c1-3(8,2-9)4(5,6)7/h9H,2,8H2,1H3/t3-/m1/s1
|
CC(N)(CO)C(F)(F)F
| 2.41124
| 1.22208
| 1.18552
| 1.7357
| 56.86
| -0.2656
| 0.0643
| 0.3299
| 1,113.3485
| 0.131408
| -586.653385
| -586.643896
| -586.642952
| -586.687427
| 35.306
|
InChI=1S/C4H7F3O2/c1-3(9,2-8)4(5,6)7/h8-9H,2H2,1H3/t3-/m1/s1
|
CC(O)(CO)C(F)(F)F
| 2.45567
| 1.23912
| 1.19497
| 3.3752
| 53.61
| -0.2785
| 0.0469
| 0.3254
| 1,092.4102
| 0.11793
| -606.529525
| -606.519855
| -606.518911
| -606.56396
| 35.117
|
InChI=1S/C6H11F3/c1-4-5(2,3)6(7,8)9/h4H2,1-3H3
|
CCC(C)(C)C(F)(F)F
| 2.30154
| 1.20858
| 1.16566
| 2.0641
| 67.2
| -0.3279
| 0.0772
| 0.4051
| 1,198.7358
| 0.165097
| -534.680735
| -534.670538
| -534.669594
| -534.71565
| 37.741
|
InChI=1S/C5H10F3N/c1-3-4(2,9)5(6,7)8/h3,9H2,1-2H3/t4-/m1/s1
|
CCC(C)(N)C(F)(F)F
| 2.35126
| 1.21465
| 1.17024
| 0.9411
| 63.85
| -0.255
| 0.0736
| 0.3286
| 1,174.2644
| 0.154161
| -550.728325
| -550.718254
| -550.71731
| -550.762992
| 37.305
|
InChI=1S/C5H9F3O/c1-3-4(2,9)5(6,7)8/h9H,3H2,1-2H3/t4-/m1/s1
|
CCC(C)(O)C(F)(F)F
| 2.38402
| 1.22511
| 1.1754
| 1.6508
| 60.45
| -0.2861
| 0.0687
| 0.3548
| 1,154.4095
| 0.141373
| -570.608581
| -570.598666
| -570.597722
| -570.643138
| 36.514
|
InChI=1S/C5H10F3N/c1-4(2,9-3)5(6,7)8/h9H,1-3H3
|
CNC(C)(C)C(F)(F)F
| 2.31412
| 1.2558
| 1.20881
| 2.4102
| 64.15
| -0.2293
| 0.0756
| 0.3049
| 1,155.0412
| 0.153622
| -550.716301
| -550.706199
| -550.705254
| -550.751009
| 37.167
|
InChI=1S/C5H9F3O/c1-4(2,9-3)5(6,7)8/h1-3H3
|
COC(C)(C)C(F)(F)F
| 2.32607
| 1.29147
| 1.24337
| 2.9077
| 60.86
| -0.2664
| 0.0786
| 0.345
| 1,121.0418
| 0.140654
| -570.593718
| -570.583619
| -570.582675
| -570.628906
| 36.328
|
InChI=1S/C4H7F3O2/c5-4(6,7)1-3(9)2-8/h3,8-9H,1-2H2/t3-/m0/s1
|
OCC(O)CC(F)(F)F
| 2.60398
| 0.95394
| 0.81859
| 2.0024
| 53.99
| -0.2672
| 0.0556
| 0.3228
| 1,363.4472
| 0.11868
| -606.525245
| -606.515551
| -606.514607
| -606.560879
| 34.095
|
InChI=1S/C5H9F3O/c1-4(3-9)2-5(6,7)8/h4,9H,2-3H2,1H3/t4-/m1/s1
|
CC(CO)CC(F)(F)F
| 3.22912
| 0.80542
| 0.75373
| 3.0155
| 61.27
| -0.2751
| 0.0676
| 0.3427
| 1,494.2587
| 0.142286
| -570.600585
| -570.590641
| -570.589697
| -570.636533
| 35.246
|
InChI=1S/C6H11F3/c1-3-5(2)4-6(7,8)9/h5H,3-4H2,1-2H3/t5-/m1/s1
|
CCC(C)CC(F)(F)F
| 3.14559
| 0.80325
| 0.75058
| 2.1389
| 68.27
| -0.322
| 0.0777
| 0.3997
| 1,566.6724
| 0.165829
| -534.678987
| -534.668852
| -534.667908
| -534.715168
| 36.486
|
InChI=1S/C5H9F3O/c1-2-4(9)3-5(6,7)8/h4,9H,2-3H2,1H3/t4-/m1/s1
|
CCC(O)CC(F)(F)F
| 3.42378
| 0.8129
| 0.76949
| 2.8438
| 61.42
| -0.2769
| 0.0604
| 0.3374
| 1,503.1077
| 0.141918
| -570.604877
| -570.59491
| -570.593966
| -570.64064
| 35.437
|
InChI=1S/C5H10F3N/c1-3-9(2)4-5(6,7)8/h3-4H2,1-2H3
|
CCN(C)CC(F)(F)F
| 2.63933
| 0.98277
| 0.86268
| 2.3564
| 65.71
| -0.2241
| 0.0787
| 0.3028
| 1,395.1467
| 0.154149
| -550.706973
| -550.696942
| -550.695997
| -550.743066
| 35.51
|
InChI=1S/C5H9F3O/c1-4(9-2)3-5(6,7)8/h4H,3H2,1-2H3/t4-/m0/s1
|
COC(C)CC(F)(F)F
| 2.59846
| 1.01861
| 0.87389
| 2.6064
| 61.69
| -0.2596
| 0.0769
| 0.3365
| 1,356.7183
| 0.141481
| -570.594877
| -570.584822
| -570.583878
| -570.631539
| 35.013
|
InChI=1S/C5H7F3O/c1-2-4(3-9)5(6,7)8/h3-4H,2H2,1H3/t4-/m0/s1
|
CCC(C=O)C(F)(F)F
| 2.13735
| 1.25575
| 0.95619
| 1.9613
| 58.19
| -0.2669
| -0.0407
| 0.2262
| 1,226.8549
| 0.118127
| -569.411087
| -569.401507
| -569.400562
| -569.446675
| 33.012
|
InChI=1S/C4H6F3NO/c1-8-3(2-9)4(5,6)7/h2-3,8H,1H3/t3-/m0/s1
|
CNC(C=O)C(F)(F)F
| 1.91502
| 1.49289
| 1.01967
| 1.969
| 55.29
| -0.2436
| -0.048
| 0.1957
| 1,149.9858
| 0.10711
| -585.447858
| -585.43864
| -585.437696
| -585.482613
| 32.007
|
InChI=1S/C4H5F3O2/c1-9-3(2-8)4(5,6)7/h2-3H,1H3/t3-/m0/s1
|
COC(C=O)C(F)(F)F
| 1.87302
| 1.61121
| 1.06631
| 3.1247
| 51.83
| -0.2689
| -0.0472
| 0.2217
| 1,105.9225
| 0.093861
| -605.318363
| -605.308943
| -605.307998
| -605.354049
| 31.46
|
InChI=1S/C4H7F3O2/c5-4(6,7)3(1-8)2-9/h3,8-9H,1-2H2
|
OCC(CO)C(F)(F)F
| 1.91231
| 1.42979
| 1.00906
| 0.9913
| 53.72
| -0.2709
| 0.0791
| 0.3501
| 1,170.4927
| 0.119547
| -606.522716
| -606.513305
| -606.512361
| -606.557504
| 33.709
|
InChI=1S/C6H11F3/c1-3-5(4-2)6(7,8)9/h5H,3-4H2,1-2H3
|
CCC(CC)C(F)(F)F
| 1.86343
| 1.39315
| 0.99013
| 1.976
| 68.19
| -0.328
| 0.0848
| 0.4128
| 1,285.871
| 0.165975
| -534.6781
| -534.667936
| -534.666991
| -534.714087
| 36.561
|
InChI=1S/C5H9F3O/c1-2-4(3-9)5(6,7)8/h4,9H,2-3H2,1H3/t4-/m0/s1
|
CCC(CO)C(F)(F)F
| 1.78375
| 1.39036
| 0.95142
| 1.5366
| 60.78
| -0.273
| 0.0818
| 0.3548
| 1,267.9303
| 0.142725
| -570.60177
| -570.591975
| -570.591031
| -570.637052
| 35.131
|
InChI=1S/C5H10F3N/c1-3-4(9-2)5(6,7)8/h4,9H,3H2,1-2H3/t4-/m1/s1
|
CCC(NC)C(F)(F)F
| 1.84905
| 1.36401
| 0.95757
| 2.8306
| 64.76
| -0.2328
| 0.0701
| 0.3029
| 1,287.6953
| 0.154488
| -550.714548
| -550.704407
| -550.703463
| -550.750107
| 36.085
|
InChI=1S/C5H9F3O/c1-3-4(9-2)5(6,7)8/h4H,3H2,1-2H3/t4-/m1/s1
|
CCC(OC)C(F)(F)F
| 1.95402
| 1.36095
| 0.97562
| 1.9632
| 61.51
| -0.2705
| 0.0777
| 0.3482
| 1,251.8836
| 0.141706
| -570.593328
| -570.583245
| -570.582301
| -570.629245
| 35.099
|
InChI=1S/C4H8F3NO/c1-8-3(2-9)4(5,6)7/h3,8-9H,2H2,1H3/t3-/m0/s1
|
CNC(CO)C(F)(F)F
| 1.95967
| 1.38759
| 1.0362
| 1.6307
| 57.59
| -0.2333
| 0.0684
| 0.3017
| 1,187.9157
| 0.131677
| -586.637685
| -586.628059
| -586.627115
| -586.672831
| 34.207
|
InChI=1S/C4H7F3O2/c1-9-3(2-8)4(5,6)7/h3,8H,2H2,1H3/t3-/m0/s1
|
COC(CO)C(F)(F)F
| 1.76928
| 1.66926
| 1.10021
| 2.9727
| 54.48
| -0.27
| 0.0667
| 0.3367
| 1,117.9049
| 0.118667
| -606.513038
| -606.503408
| -606.502464
| -606.54863
| 33.389
|
InChI=1S/C5H7F3O/c6-5(7,8)4(3-9)1-2-4/h9H,1-3H2
|
OCC1(CC1)C(F)(F)F
| 2.04248
| 1.60033
| 1.21381
| 1.3984
| 57.32
| -0.2745
| 0.0815
| 0.356
| 1,049.8282
| 0.120031
| -569.381887
| -569.373175
| -569.372231
| -569.415642
| 32.219
|
InChI=1S/C4H6F3NO/c5-4(6,7)3(2-9)1-8-3/h8-9H,1-2H2/t3-/m1/s1
|
OCC1(CN1)C(F)(F)F
| 2.11118
| 1.58728
| 1.22208
| 2.0386
| 53.99
| -0.2706
| 0.0637
| 0.3343
| 1,027.9054
| 0.108731
| -585.419672
| -585.4111
| -585.410156
| -585.453456
| 31.232
|
InChI=1S/C4H5F3O2/c5-4(6,7)3(1-8)2-9-3/h8H,1-2H2/t3-/m0/s1
|
OCC1(CO1)C(F)(F)F
| 2.00738
| 1.69014
| 1.22859
| 2.8791
| 50.42
| -0.2827
| 0.047
| 0.3297
| 1,008.7126
| 0.09553
| -605.296345
| -605.2877
| -605.286756
| -605.330477
| 30.76
|
InChI=1S/C6H9F3/c1-2-5(3-4-5)6(7,8)9/h2-4H2,1H3
|
CCC1(CC1)C(F)(F)F
| 1.99451
| 1.59653
| 1.2032
| 2.0672
| 64.35
| -0.2969
| 0.0852
| 0.3821
| 1,101.0474
| 0.143236
| -533.459492
| -533.450436
| -533.449492
| -533.493718
| 33.676
|
InChI=1S/C5H8F3N/c1-2-4(3-9-4)5(6,7)8/h9H,2-3H2,1H3/t4-/m0/s1
|
CCC1(CN1)C(F)(F)F
| 2.02963
| 1.60734
| 1.21247
| 3.0711
| 60.96
| -0.2632
| 0.0634
| 0.3266
| 1,077.6246
| 0.131948
| -549.497417
| -549.488515
| -549.487571
| -549.531519
| 32.755
|
InChI=1S/C5H7F3O/c1-2-4(3-9-4)5(6,7)8/h2-3H2,1H3/t4-/m0/s1
|
CCC1(CO1)C(F)(F)F
| 2.08208
| 1.59327
| 1.21848
| 2.2623
| 57.47
| -0.2867
| 0.0711
| 0.3578
| 1,059.9147
| 0.119149
| -569.378676
| -569.369834
| -569.36889
| -569.412908
| 32.03
|
InChI=1S/C5H8F3N/c1-9-4(2-3-4)5(6,7)8/h9H,2-3H2,1H3
|
CNC1(CC1)C(F)(F)F
| 2.04442
| 1.62649
| 1.23002
| 1.366
| 61.2
| -0.2349
| 0.0936
| 0.3285
| 1,064.6621
| 0.131833
| -549.496924
| -549.48794
| -549.486996
| -549.53087
| 33.187
|
InChI=1S/C5H7F3O/c1-9-4(2-3-4)5(6,7)8/h2-3H2,1H3
|
COC1(CC1)C(F)(F)F
| 2.10599
| 1.63232
| 1.24954
| 2.0333
| 57.85
| -0.2716
| 0.0879
| 0.3594
| 1,038.1602
| 0.11898
| -569.369839
| -569.360964
| -569.36002
| -569.403862
| 32.244
|
InChI=1S/C5H7F3O/c6-5(7,8)4-1-3(4)2-9/h3-4,9H,1-2H2/t3-,4-/m1/s1
|
OCC1CC1C(F)(F)F
| 3.05964
| 1.00881
| 0.91998
| 1.2168
| 58.05
| -0.2694
| 0.07
| 0.3394
| 1,256.0884
| 0.119854
| -569.376251
| -569.36725
| -569.366305
| -569.411272
| 32.087
|
InChI=1S/C4H6F3NO/c5-4(6,7)3-2(1-9)8-3/h2-3,8-9H,1H2/t2-,3-/m1/s1
|
OCC1NC1C(F)(F)F
| 3.16635
| 0.99684
| 0.92575
| 2.4836
| 54.52
| -0.2657
| 0.0541
| 0.3198
| 1,239.8119
| 0.109005
| -585.416908
| -585.408223
| -585.407279
| -585.451667
| 30.925
|
InChI=1S/C4H5F3O2/c5-4(6,7)3-2(1-8)9-3/h2-3,8H,1H2/t2-,3-/m1/s1
|
OCC1OC1C(F)(F)F
| 3.22943
| 1.00134
| 0.93163
| 1.1141
| 51.05
| -0.2801
| 0.0584
| 0.3385
| 1,220.4148
| 0.095903
| -605.295985
| -605.28731
| -605.286366
| -605.330995
| 30.326
|
InChI=1S/C6H9F3/c1-2-4-3-5(4)6(7,8)9/h4-5H,2-3H2,1H3/t4-,5+/m0/s1
|
CCC1CC1C(F)(F)F
| 3.00632
| 1.00857
| 0.92024
| 2.1856
| 65.09
| -0.2949
| 0.0779
| 0.3728
| 1,317.4022
| 0.143357
| -533.457221
| -533.448051
| -533.447107
| -533.492214
| 33.33
|
InChI=1S/C5H8F3N/c1-2-3-4(9-3)5(6,7)8/h3-4,9H,2H2,1H3/t3-,4-/m1/s1
|
CCC1NC1C(F)(F)F
| 3.11992
| 0.99539
| 0.91929
| 2.8914
| 61.92
| -0.2683
| 0.0603
| 0.3286
| 1,306.0487
| 0.132034
| -549.496316
| -549.487278
| -549.486333
| -549.531296
| 32.458
|
InChI=1S/C5H7F3O/c1-2-3-4(9-3)5(6,7)8/h3-4H,2H2,1H3/t3-,4-/m1/s1
|
CCC1OC1C(F)(F)F
| 3.15831
| 1.01257
| 0.94133
| 2.2599
| 58.32
| -0.2867
| 0.0694
| 0.3561
| 1,271.7629
| 0.119161
| -569.376563
| -569.367581
| -569.366637
| -569.411703
| 31.741
|
InChI=1S/C5H8F3N/c1-2-9-3-4(9)5(6,7)8/h4H,2-3H2,1H3/t4-,9?/m0/s1
|
CCN1CC1C(F)(F)F
| 3.07652
| 1.05749
| 0.96119
| 1.3425
| 62.27
| -0.245
| 0.0832
| 0.3282
| 1,255.1754
| 0.131497
| -549.488022
| -549.479069
| -549.478125
| -549.522422
| 32.416
|
InChI=1S/C5H7F3O/c1-9-4-2-3(4)5(6,7)8/h3-4H,2H2,1H3/t3-,4+/m1/s1
|
COC1CC1C(F)(F)F
| 2.52793
| 1.32808
| 1.08756
| 2.3359
| 58.38
| -0.2587
| 0.0716
| 0.3303
| 1,117.6819
| 0.119537
| -569.368927
| -569.360199
| -569.359254
| -569.402914
| 31.574
|
InChI=1S/C4H7F3N2/c1-2-9-3(8)4(5,6)7/h2H2,1H3,(H2,8,9)
|
CCN=C(N)C(F)(F)F
| 3.00803
| 0.96204
| 0.89288
| 3.5734
| 60.91
| -0.2483
| 0.0029
| 0.2512
| 1,335.8286
| 0.119556
| -565.576678
| -565.567106
| -565.566162
| -565.612357
| 34.004
|
InChI=1S/C4H6F3NO/c1-9-3-8-2-4(5,6)7/h3H,2H2,1H3
|
COC=NCC(F)(F)F
| 3.59983
| 0.82257
| 0.76612
| 1.898
| 58.56
| -0.2617
| 0.0105
| 0.2722
| 1,450.8316
| 0.106981
| -585.442899
| -585.43332
| -585.432376
| -585.47908
| 31.925
|
InChI=1S/C5H5F3O/c6-5(7,8)3-1-2-4-9/h9H,2,4H2
|
OCCC#CC(F)(F)F
| 4.49757
| 0.54031
| 0.53048
| 3.0914
| 59.65
| -0.2855
| 0.0107
| 0.2961
| 1,961.503
| 0.095373
| -568.152171
| -568.142633
| -568.141689
| -568.188901
| 32.002
|
InChI=1S/C6H7F3/c1-2-3-4-5-6(7,8)9/h2-3H2,1H3
|
CCCC#CC(F)(F)F
| 4.38421
| 0.54547
| 0.53555
| 3.4458
| 67.25
| -0.2876
| 0.0147
| 0.3023
| 2,040.4332
| 0.118828
| -532.232534
| -532.222773
| -532.221829
| -532.269551
| 33.291
|
InChI=1S/C5H5F3O/c1-9-4-2-3-5(6,7)8/h4H2,1H3
|
COCC#CC(F)(F)F
| 4.57655
| 0.55771
| 0.54841
| 3.6756
| 60.62
| -0.2744
| -0.0053
| 0.2691
| 1,947.0059
| 0.094812
| -568.136947
| -568.127426
| -568.126482
| -568.173885
| 31.497
|
InChI=1S/C4H5F3O2/c5-4(6,7)3(9)1-2-8/h8H,1-2H2
|
OCCC(=O)C(F)(F)F
| 3.19999
| 0.85416
| 0.77267
| 2.1764
| 51.5
| -0.2804
| -0.0526
| 0.2278
| 1,409.4624
| 0.094592
| -605.33148
| -605.321994
| -605.32105
| -605.368185
| 31.788
|
InChI=1S/C5H7F3O/c1-2-3-4(9)5(6,7)8/h2-3H2,1H3
|
CCCC(=O)C(F)(F)F
| 3.14115
| 0.85534
| 0.77373
| 2.5256
| 58.64
| -0.2759
| -0.0485
| 0.2274
| 1,477.76
| 0.118081
| -569.412293
| -569.402601
| -569.401657
| -569.44899
| 33.065
|
InChI=1S/C4H7F3N2/c1-2-9-3(8)4(5,6)7/h2H2,1H3,(H2,8,9)
|
CCNC(=N)C(F)(F)F
| 3.02772
| 0.93173
| 0.82373
| 2.155
| 60.55
| -0.242
| 0.0066
| 0.2486
| 1,398.7837
| 0.120117
| -565.582085
| -565.572564
| -565.571619
| -565.617878
| 33.287
|
InChI=1S/C4H6F3NO/c1-2-9-3(8)4(5,6)7/h8H,2H2,1H3
|
CCOC(=N)C(F)(F)F
| 3.04792
| 0.97618
| 0.8589
| 1.4459
| 56.51
| -0.2865
| -0.005
| 0.2816
| 1,339.8949
| 0.10762
| -585.458242
| -585.449005
| -585.44806
| -585.493918
| 31.807
|
InChI=1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
|
CCOC(=O)C(F)(F)F
| 3.08427
| 0.97492
| 0.86127
| 3.0158
| 52.4
| -0.2984
| -0.0229
| 0.2756
| 1,325.171
| 0.095178
| -605.356383
| -605.347152
| -605.346208
| -605.392521
| 30.99
|
InChI=1S/C4H6F3NO/c1-8-2-3(9)4(5,6)7/h8H,2H2,1H3
|
CNCC(=O)C(F)(F)F
| 3.06169
| 0.9478
| 0.89806
| 1.4034
| 54.89
| -0.2357
| -0.0542
| 0.1815
| 1,310.3462
| 0.10716
| -585.445146
| -585.435669
| -585.434725
| -585.481142
| 32.26
|
InChI=1S/C4H5F3O2/c1-9-2-3(8)4(5,6)7/h2H2,1H3
|
COCC(=O)C(F)(F)F
| 3.24425
| 0.89599
| 0.8096
| 3.2836
| 52.59
| -0.2795
| -0.0521
| 0.2273
| 1,380.368
| 0.094038
| -605.316836
| -605.307352
| -605.306408
| -605.354182
| 31.317
|
InChI=1S/C4H8F3NO/c5-4(6,7)3(8)1-2-9/h3,9H,1-2,8H2/t3-/m0/s1
|
NC(CCO)C(F)(F)F
| 2.9187
| 0.85617
| 0.77047
| 2.0845
| 57.57
| -0.2569
| 0.0765
| 0.3334
| 1,451.6946
| 0.131586
| -586.645786
| -586.635912
| -586.634968
| -586.68142
| 34.814
|
InChI=1S/C4H7F3O2/c5-4(6,7)3(9)1-2-8/h3,8-9H,1-2H2/t3-/m1/s1
|
OCCC(O)C(F)(F)F
| 3.0015
| 0.85643
| 0.77481
| 2.1123
| 54.19
| -0.2728
| 0.0677
| 0.3406
| 1,430.6486
| 0.118668
| -606.523381
| -606.51363
| -606.512686
| -606.559003
| 34.058
|
InChI=1S/C5H9F3O/c1-4(2-3-9)5(6,7)8/h4,9H,2-3H2,1H3/t4-/m0/s1
|
CC(CCO)C(F)(F)F
| 2.83241
| 0.85857
| 0.76666
| 3.1695
| 61.06
| -0.273
| 0.0714
| 0.3444
| 1,475.1082
| 0.142208
| -570.600103
| -570.590026
| -570.589082
| -570.636098
| 35.391
|
InChI=1S/C6H11F3/c1-3-4-5(2)6(7,8)9/h5H,3-4H2,1-2H3/t5-/m1/s1
|
CCCC(C)C(F)(F)F
| 2.791
| 0.85934
| 0.76811
| 2.1719
| 68.18
| -0.3266
| 0.0822
| 0.4088
| 1,542.7008
| 0.165678
| -534.680873
| -534.670593
| -534.669649
| -534.717001
| 36.659
|
InChI=1S/C5H10F3N/c1-2-3-4(9)5(6,7)8/h4H,2-3,9H2,1H3/t4-/m1/s1
|
CCCC(N)C(F)(F)F
| 2.87684
| 0.85625
| 0.77258
| 0.9789
| 64.74
| -0.2564
| 0.0791
| 0.3355
| 1,519.3915
| 0.155011
| -550.726104
| -550.716029
| -550.715084
| -550.761861
| 36.09
|
InChI=1S/C5H9F3O/c1-2-3-4(9)5(6,7)8/h4,9H,2-3H2,1H3/t4-/m1/s1
|
CCCC(O)C(F)(F)F
| 2.95651
| 0.8572
| 0.77653
| 1.8425
| 61.31
| -0.2889
| 0.0699
| 0.3588
| 1,498.1906
| 0.142131
| -570.60397
| -570.594014
| -570.59307
| -570.639694
| 35.336
|
InChI=1S/C5H10F3N/c1-3-9-4(2)5(6,7)8/h4,9H,3H2,1-2H3/t4-/m0/s1
|
CCNC(C)C(F)(F)F
| 2.74121
| 0.92007
| 0.81376
| 2.6174
| 65.35
| -0.2313
| 0.0783
| 0.3097
| 1,463.3392
| 0.154164
| -550.718005
| -550.707825
| -550.706881
| -550.754092
| 36.104
|
InChI=1S/C5H9F3O/c1-3-9-4(2)5(6,7)8/h4H,3H2,1-2H3/t4-/m0/s1
|
CCOC(C)C(F)(F)F
| 2.55111
| 1.05609
| 0.89859
| 1.9845
| 62.17
| -0.2676
| 0.0833
| 0.351
| 1,345.0493
| 0.14147
| -570.598584
| -570.588525
| -570.587581
| -570.634847
| 35.186
|
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