| Formula | C2H2F4 |
| MW | 102.04 |
| InChIKey | LVGUZGTVOIAKKC-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 6 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 2 |
| 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 | 1.2 |
| logP | 1.5182 |
| PSA | 0 |
| MR | 11.97 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -205.47682 |
| PM7_Total_Energy_ev | -2135.82267 |
| PM7_Electronic_Energy_ev | -5794.77951 |
| PM7_Dipole_Debye | 2.18756 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -13.821 |
| PM7_LUMO_Energy_ev | 1.034 |
| PM7_COSMO_Area_square_ang | 106.23 |
| PM7_COSMO_Volue_cubic_ang | 91.74 |
| PM7_Electron_Affinity_ev | -1.034 |
| PM7_Ionization_Energy_ev | 13.821 |
| PM7_Energy_Gap_ev | 14.855 |
| PM7_Global_Hardness_ev | 7.4275 |
| PM7_Global_Softness_ev | 0.13463480309660047 |
| PM7_Chemical_Potential_ev | -6.3935 |
| PM7_Electronigativity_ev | 6.3935 |
| PM7_Back_Donation_Energy_ev | -1.856875 |
| PM7_Electrophilicity_ev | 2.7517228037697743 |
| OPENEYE_Name | 1,1,1,2-tetrafluoroethane |
| SMILES | C(C(F)(F)F)F |
| Canonical_SMILES | FCC(F)(F)F |
| InChI | 1/C2H2F4/c3-1-2(4,5)6/h1H2 |
| InChI_3D | 1S/C2H2F4/c3-1-2(4,5)6/h1H2 |
| AuxInfo | 1/0/N:1,2,3,4,5,6/E:(4,5,6)/rA:8nCCFFFFHH/rB:s1;s1;s2;s2;s2;s1;s1;/rC:;0,-1,0;0,1,0;1,-1,0;-1,-1,0;0,-2,0;.5,0,0;-.5,0,0; |
| Duplicates | DB13116 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13116.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13116.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13116.sdf |