| Formula | C2F4 |
| MW | 100.02 |
| InChIKey | BFKJFAAPBSQJPD-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 6 |
| 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 | 2.16 |
| logP | 1.991 |
| PSA | 0 |
| MR | 11.458 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -156.06379 |
| PM7_Total_Energy_ev | -2107.02105 |
| PM7_Electronic_Energy_ev | -5244.83075 |
| PM7_Dipole_Debye | 0.00057 |
| PM7_Point_Group | D2h |
| PM7_HOMO_Energy_ev | -11.252 |
| PM7_LUMO_Energy_ev | -0.589 |
| PM7_COSMO_Area_square_ang | 102.91 |
| PM7_COSMO_Volue_cubic_ang | 85.97 |
| PM7_Electron_Affinity_ev | 0.589 |
| PM7_Ionization_Energy_ev | 11.252 |
| PM7_Energy_Gap_ev | 10.663 |
| PM7_Global_Hardness_ev | 5.3315 |
| PM7_Global_Softness_ev | 0.18756447528838038 |
| PM7_Chemical_Potential_ev | -5.9205 |
| PM7_Electronigativity_ev | 5.9205 |
| PM7_Back_Donation_Energy_ev | -1.332875 |
| PM7_Electrophilicity_ev | 3.28728502766576 |
| OPENEYE_Name | 1,1,2,2-tetrafluoroethylene |
| SMILES | C(=C(F)F)(F)F |
| Canonical_SMILES | FC(=C(F)F)F |
| InChI | 1/C2F4/c3-1(4)2(5)6 |
| InChI_3D | 1S/C2F4/c3-1(4)2(5)6 |
| AuxInfo | 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4,5,6)/rA:6nCCFFFF/rB:d1;s1;s1;s2;s2;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;1.5,.866,0;1.5,-.866,0; |
| Duplicates | ChEBI38866;ChEBI184691_m2 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38866.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38866.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38866.sdf |