| Formula | C2H2ClF |
| MW | 80.49 |
| InChIKey | FPBWSPZHCJXUBL-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| 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 | 2.13 |
| logP | 1.6659 |
| PSA | 0 |
| MR | 16.101 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -38.1204 |
| PM7_Total_Energy_ev | -1004.52246 |
| PM7_Electronic_Energy_ev | -2383.19171 |
| PM7_Dipole_Debye | 1.38215 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.685 |
| PM7_LUMO_Energy_ev | -0.047 |
| PM7_COSMO_Area_square_ang | 99.93 |
| PM7_COSMO_Volue_cubic_ang | 83.98 |
| PM7_Electron_Affinity_ev | 0.047 |
| PM7_Ionization_Energy_ev | 10.685 |
| PM7_Energy_Gap_ev | 10.638 |
| PM7_Global_Hardness_ev | 5.319 |
| PM7_Global_Softness_ev | 0.18800526414739613 |
| PM7_Chemical_Potential_ev | -5.366 |
| PM7_Electronigativity_ev | 5.366 |
| PM7_Back_Donation_Energy_ev | -1.32975 |
| PM7_Electrophilicity_ev | 2.7067076518142508 |
| OPENEYE_Name | 1-chloro-1-fluoro-ethylene |
| SMILES | C=C(F)Cl |
| Canonical_SMILES | FC(=C)Cl |
| InChI | 1/C2H2ClF/c1-2(3)4/h1H2 |
| InChI_3D | 1S/C2H2ClF/c1-2(3)4/h1H2 |
| AuxInfo | 1/0/N:1,2,4,3/rA:6nCCFClHH/rB:d1;s2;s2;s1;s1;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;-.25,-.433,0;-.25,.433,0; |
| Duplicates | ChEBI192391 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192391.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192391.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192391.sdf |