| ChEBI32905 (10427) |
| Formula | C2F6 |
| MW | 138.02 |
| InChIKey | WMIYKQLTONQJES-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 | 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 | 1.91 |
| logP | 2.111 |
| PSA | 0 |
| MR | 12.11 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -307.1805 |
| PM7_Total_Energy_ev | -3040.59601 |
| PM7_Electronic_Energy_ev | -9223.53432 |
| PM7_Dipole_Debye | 0.00049 |
| PM7_Point_Group | D3d |
| PM7_HOMO_Energy_ev | -14.485 |
| PM7_LUMO_Energy_ev | -0.299 |
| PM7_COSMO_Area_square_ang | 119.56 |
| PM7_COSMO_Volue_cubic_ang | 109.09 |
| PM7_Electron_Affinity_ev | 0.299 |
| PM7_Ionization_Energy_ev | 14.485 |
| PM7_Energy_Gap_ev | 14.186 |
| PM7_Global_Hardness_ev | 7.093 |
| PM7_Global_Softness_ev | 0.14098406880022557 |
| PM7_Chemical_Potential_ev | -7.392 |
| PM7_Electronigativity_ev | 7.392 |
| PM7_Back_Donation_Energy_ev | -1.77325 |
| PM7_Electrophilicity_ev | 3.8518020583674044 |
| OPENEYE_Name | 1,1,1,2,2,2-hexafluoroethane |
| SMILES | C(C(F)(F)F)(F)(F)F |
| Canonical_SMILES | FC(C(F)(F)F)(F)F |
| InChI | 1/C2F6/c3-1(4,5)2(6,7)8 |
| InChI_3D | 1S/C2F6/c3-1(4,5)2(6,7)8 |
| AuxInfo | 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4,5,6,7,8)/rA:8nCCFFFFFF/rB:s1;s1;s1;s1;s2;s2;s2;/rC:;1,0,0;0,-1,0;0,1,0;-1,0,0;1,1,0;1,-1,0;2,0,0; |
| Duplicates | ChEBI32905 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32905.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32905.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32905.sdf |