The data curation began with 501 fluorinated organic compounds and their respective SMILES strings from our laboratory's chemical inventory. The SMILES strings were first converted to an initial 3D structure using Openbabel's gen3D function. These initial 3D structures were then optimized using a Monte Carlo conformer search with the MMFF94 force field using Open Babel's obconformer module . The resulting optimized conformers' 3D coordinates were extracted into xyz files, which were then used as input for Orca's geometry optimization function with the B3LYP functional and 6-31G(d,p) basis set. Using the final optimized 3D structures, the 19 F NMR chemical shifts for each compound were calculated at the B3LYP / 6-31G(d,p) level of theory. Subsequently, the DFT-optimized compound's coordinates were converted from xyz format to Ghemical format for additional features, such as atomic number and charge.