| Formula | C2H3FO |
| MW | 62.04 |
| InChIKey | JUCMRTZQCZRJDC-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 | 0 |
| Unbranched_Chain | 1 |
| 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 | 0.42 |
| logP | 0.5024 |
| PSA | 17.07 |
| MR | 11.979 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -98.67623 |
| PM7_Total_Energy_ev | -1047.4948 |
| PM7_Electronic_Energy_ev | -2576.29642 |
| PM7_Dipole_Debye | 3.32773 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.542 |
| PM7_LUMO_Energy_ev | 0.2 |
| PM7_COSMO_Area_square_ang | 89.27 |
| PM7_COSMO_Volue_cubic_ang | 71.3 |
| PM7_Electron_Affinity_ev | -0.2 |
| PM7_Ionization_Energy_ev | 11.542 |
| PM7_Energy_Gap_ev | 11.742 |
| PM7_Global_Hardness_ev | 5.871 |
| PM7_Global_Softness_ev | 0.170328734457503 |
| PM7_Chemical_Potential_ev | -5.671 |
| PM7_Electronigativity_ev | 5.671 |
| PM7_Back_Donation_Energy_ev | -1.46775 |
| PM7_Electrophilicity_ev | 2.73890657468915 |
| OPENEYE_Name | acetyl fluoride |
| SMILES | C(=O)(C)F |
| Canonical_SMILES | CC(=O)F |
| InChI | 1/C2H3FO/c1-2(3)4/h1H3 |
| InChI_3D | 1S/C2H3FO/c1-2(3)4/h1H3 |
| AuxInfo | 1/0/N:2,1,4,3/rA:7nCCOFHHH/rB:s1;d1;s1;s2;s2;s2;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0; |
| Duplicates | ChEBI191932 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191932.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191932.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191932.sdf |