| Formula | C2ClF3O |
| MW | 132.47 |
| InChIKey | PNQBEPDZQUOCNY-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 7 |
| 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 | 1.51 |
| logP | 1.3141 |
| PSA | 17.07 |
| MR | 16.915 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -190.32816 |
| PM7_Total_Energy_ev | -2204.99715 |
| PM7_Electronic_Energy_ev | -6419.25187 |
| PM7_Dipole_Debye | 0.33293 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -12.039 |
| PM7_LUMO_Energy_ev | -1.609 |
| PM7_COSMO_Area_square_ang | 123.06 |
| PM7_COSMO_Volue_cubic_ang | 111.57 |
| PM7_Electron_Affinity_ev | 1.609 |
| PM7_Ionization_Energy_ev | 12.039 |
| PM7_Energy_Gap_ev | 10.43 |
| PM7_Global_Hardness_ev | 5.215 |
| PM7_Global_Softness_ev | 0.19175455417066156 |
| PM7_Chemical_Potential_ev | -6.824 |
| PM7_Electronigativity_ev | 6.824 |
| PM7_Back_Donation_Energy_ev | -1.30375 |
| PM7_Electrophilicity_ev | 4.464714860977948 |
| OPENEYE_Name | 2,2,2-trifluoroacetyl chloride |
| SMILES | C(=O)(C(F)(F)F)Cl |
| Canonical_SMILES | ClC(=O)C(F)(F)F |
| InChI | 1/C2ClF3O/c3-1(7)2(4,5)6 |
| InChI_3D | 1S/C2ClF3O/c3-1(7)2(4,5)6 |
| AuxInfo | 1/0/N:1,2,7,4,5,6,3/E:(4,5,6)/rA:7nCCOFFFCl/rB:s1;d1;s2;s2;s2;s1;/rC:;-.5,-.866,0;1,0,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;-.5,.866,0; |
| Duplicates | ChEBI29138 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29138.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29138.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29138.sdf |