| Formula | C2H3FO |
| MW | 62.04 |
| InChIKey | YYDWYJJLVYDJLV-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.04 |
| logP | 0.1548 |
| PSA | 17.07 |
| MR | 11.979 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -74.92848 |
| PM7_Total_Energy_ev | -1046.4648 |
| PM7_Electronic_Energy_ev | -2549.51435 |
| PM7_Dipole_Debye | 3.84002 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.516 |
| PM7_LUMO_Energy_ev | 0.151 |
| PM7_COSMO_Area_square_ang | 89.38 |
| PM7_COSMO_Volue_cubic_ang | 71.34 |
| PM7_Electron_Affinity_ev | -0.151 |
| PM7_Ionization_Energy_ev | 10.516 |
| PM7_Energy_Gap_ev | 10.667 |
| PM7_Global_Hardness_ev | 5.3335 |
| PM7_Global_Softness_ev | 0.18749414080809976 |
| PM7_Chemical_Potential_ev | -5.1825 |
| PM7_Electronigativity_ev | 5.1825 |
| PM7_Back_Donation_Energy_ev | -1.333375 |
| PM7_Electrophilicity_ev | 2.5178875269522827 |
| OPENEYE_Name | 2-fluoroacetaldehyde |
| SMILES | C(=O)CF |
| Canonical_SMILES | FCC=O |
| InChI | 1/C2H3FO/c3-1-2-4/h2H,1H2 |
| InChI_3D | 1S/C2H3FO/c3-1-2-4/h2H,1H2 |
| AuxInfo | 1/0/N:2,1,4,3/rA:7nCCOFHHH/rB:s1;d1;s2;s1;s2;s2;/rC:;-.5,-.866,0;1,0,0;-1,-1.7321,0;-.25,.433,0;-.933,-.616,0;-.067,-1.116,0; |
| Duplicates | ChEBI14272 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/ChEBI14272.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/ChEBI14272.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/ChEBI14272.sdf |