| Formula | C2Cl3F3 |
| MW | 187.38 |
| InChIKey | AJDIZQLSFPQPEY-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 8 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 1 |
| 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 | 3.11 |
| logP | 2.9189 |
| PSA | 0 |
| MR | 26.345 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -173.37981 |
| PM7_Total_Energy_ev | -2443.72752 |
| PM7_Electronic_Energy_ev | -8036.61128 |
| PM7_Dipole_Debye | 0.40337 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -12.084 |
| PM7_LUMO_Energy_ev | -1.46 |
| PM7_COSMO_Area_square_ang | 149.53 |
| PM7_COSMO_Volue_cubic_ang | 151.67 |
| PM7_Electron_Affinity_ev | 1.46 |
| PM7_Ionization_Energy_ev | 12.084 |
| PM7_Energy_Gap_ev | 10.624 |
| PM7_Global_Hardness_ev | 5.312 |
| PM7_Global_Softness_ev | 0.18825301204819278 |
| PM7_Chemical_Potential_ev | -6.772 |
| PM7_Electronigativity_ev | 6.772 |
| PM7_Back_Donation_Energy_ev | -1.328 |
| PM7_Electrophilicity_ev | 4.316640060240964 |
| OPENEYE_Name | 1,1,2-trichloro-1,2,2-trifluoro-ethane |
| SMILES | C(C(F)(Cl)Cl)(F)(F)Cl |
| Canonical_SMILES | FC(C(Cl)(F)F)(Cl)Cl |
| InChI | 1/C2Cl3F3/c3-1(4,6)2(5,7)8 |
| InChI_3D | 1S/C2Cl3F3/c3-1(4,6)2(5,7)8 |
| AuxInfo | 1/0/N:2,1,7,8,6,5,3,4/E:(3,4)(7,8)/rA:8nCCFFFClClCl/rB:s1;s1;s1;s2;s1;s2;s2;/rC:;1,0,0;0,-1,0;0,1,0;1,1,0;-1,0,0;1,-1,0;2,0,0; |
| Duplicates | ChEBI193131 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193131.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193131.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193131.sdf |