| Formula | CHF3 |
| MW | 70.02 |
| InChIKey | XPDWGBQVDMORPB-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 0 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 0 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.01 |
| logP | 1.1785 |
| PSA | 0 |
| MR | 7.074 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -154.39302 |
| PM7_Total_Energy_ev | -1533.67 |
| PM7_Electronic_Energy_ev | -3297.05947 |
| PM7_Dipole_Debye | 1.84369 |
| PM7_Point_Group | C3v |
| PM7_HOMO_Energy_ev | -14.419 |
| PM7_LUMO_Energy_ev | 1.513 |
| PM7_COSMO_Area_square_ang | 79.65 |
| PM7_COSMO_Volue_cubic_ang | 61.12 |
| PM7_Electron_Affinity_ev | -1.513 |
| PM7_Ionization_Energy_ev | 14.419 |
| PM7_Energy_Gap_ev | 15.932 |
| PM7_Global_Hardness_ev | 7.966 |
| PM7_Global_Softness_ev | 0.12553351744915892 |
| PM7_Chemical_Potential_ev | -6.453 |
| PM7_Electronigativity_ev | 6.453 |
| PM7_Back_Donation_Energy_ev | -1.9915 |
| PM7_Electrophilicity_ev | 2.613683718302787 |
| OPENEYE_Name | fluoroform |
| SMILES | C(F)(F)F |
| Canonical_SMILES | FC(F)F |
| InChI | 1/CHF3/c2-1(3)4/h1H |
| InChI_3D | 1S/CHF3/c2-1(3)4/h1H |
| AuxInfo | 1/0/N:1,2,3,4/E:(2,3,4)/rA:5nCFFFH/rB:s1;s1;s1;s1;/rC:;1,0,0;0,-1,0;0,1,0;-.5,0,0; |
| Duplicates | ChEBI41550 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041500-0000041749/ChEBI41550.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041500-0000041749/ChEBI41550.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041500-0000041749/ChEBI41550.sdf |