| Formula | CH3F |
| MW | 34.03 |
| InChIKey | NBVXSUQYWXRMNV-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 2 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 2 |
| 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 | 0.46 |
| logP | 0.5857 |
| PSA | 0 |
| MR | 6.972 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -49.14656 |
| PM7_Total_Energy_ev | -628.73537 |
| PM7_Electronic_Energy_ev | -1149.14761 |
| PM7_Dipole_Debye | 1.76995 |
| PM7_Point_Group | C3v |
| PM7_HOMO_Energy_ev | -13.229 |
| PM7_LUMO_Energy_ev | 3.22 |
| PM7_COSMO_Area_square_ang | 63.38 |
| PM7_COSMO_Volue_cubic_ang | 44.83 |
| PM7_Electron_Affinity_ev | -3.22 |
| PM7_Ionization_Energy_ev | 13.229 |
| PM7_Energy_Gap_ev | 16.449 |
| PM7_Global_Hardness_ev | 8.2245 |
| PM7_Global_Softness_ev | 0.12158793847650314 |
| PM7_Chemical_Potential_ev | -5.0045 |
| PM7_Electronigativity_ev | 5.0045 |
| PM7_Back_Donation_Energy_ev | -2.056125 |
| PM7_Electrophilicity_ev | 1.5225861906498874 |
| OPENEYE_Name | fluoromethane |
| SMILES | CF |
| Canonical_SMILES | CF |
| InChI | 1/CH3F/c1-2/h1H3 |
| InChI_3D | 1S/CH3F/c1-2/h1H3 |
| AuxInfo | 1/0/N:1,2/rA:5nCFHHH/rB:s1;s1;s1;s1;/rC:;0,1,0;.5,0,0;0,-.5,0;-.5,0,0; |
| Duplicates | ChEBI28826 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28826.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28826.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28826.sdf |