| Formula | CF4 |
| MW | 88.01 |
| InChIKey | TXEYQDLBPFQVAA-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| 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 | 1.93 |
| logP | 1.4757 |
| PSA | 0 |
| MR | 7.163 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -213.92707 |
| PM7_Total_Energy_ev | -1986.43676 |
| PM7_Electronic_Energy_ev | -4681.61669 |
| PM7_Dipole_Debye | 0.00029 |
| PM7_Point_Group | Td |
| PM7_HOMO_Energy_ev | -16.036 |
| PM7_LUMO_Energy_ev | -0.004 |
| PM7_COSMO_Area_square_ang | 87.83 |
| PM7_COSMO_Volue_cubic_ang | 69.92 |
| PM7_Electron_Affinity_ev | 0.004 |
| PM7_Ionization_Energy_ev | 16.036 |
| PM7_Energy_Gap_ev | 16.032 |
| PM7_Global_Hardness_ev | 8.016 |
| PM7_Global_Softness_ev | 0.124750499001996 |
| PM7_Chemical_Potential_ev | -8.02 |
| PM7_Electronigativity_ev | 8.02 |
| PM7_Back_Donation_Energy_ev | -2.004 |
| PM7_Electrophilicity_ev | 4.012000998003992 |
| OPENEYE_Name | tetrafluoromethane |
| SMILES | C(F)(F)(F)F |
| Canonical_SMILES | FC(F)(F)F |
| InChI | 1/CF4/c2-1(3,4)5 |
| InChI_3D | 1S/CF4/c2-1(3,4)5 |
| AuxInfo | 1/0/N:1,2,3,4,5/E:(2,3,4,5)/rA:5nCFFFF/rB:s1;s1;s1;s1;/rC:;1,0,0;0,-1,0;0,1,0;-1,0,0; |
| Duplicates | ChEBI38825 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38825.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38825.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38825.sdf |