| Formula | CCl3F |
| MW | 137.37 |
| InChIKey | CYRMSUTZVYGINF-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 | 2.65 |
| logP | 2.2836 |
| PSA | 0 |
| MR | 21.398 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -69.59255 |
| PM7_Total_Energy_ev | -1389.1224 |
| PM7_Electronic_Energy_ev | -3627.43968 |
| PM7_Dipole_Debye | 0.15722 |
| PM7_Point_Group | C3v |
| PM7_HOMO_Energy_ev | -12.053 |
| PM7_LUMO_Energy_ev | -1.651 |
| PM7_COSMO_Area_square_ang | 122.23 |
| PM7_COSMO_Volue_cubic_ang | 112.91 |
| PM7_Electron_Affinity_ev | 1.651 |
| PM7_Ionization_Energy_ev | 12.053 |
| PM7_Energy_Gap_ev | 10.402 |
| PM7_Global_Hardness_ev | 5.201 |
| PM7_Global_Softness_ev | 0.19227071716977504 |
| PM7_Chemical_Potential_ev | -6.852 |
| PM7_Electronigativity_ev | 6.852 |
| PM7_Back_Donation_Energy_ev | -1.30025 |
| PM7_Electrophilicity_ev | 4.513545856566045 |
| OPENEYE_Name | trichloro(fluoro)methane |
| SMILES | C(F)(Cl)(Cl)Cl |
| Canonical_SMILES | FC(Cl)(Cl)Cl |
| InChI | 1/CCl3F/c2-1(3,4)5 |
| InChI_3D | 1S/CCl3F/c2-1(3,4)5 |
| AuxInfo | 1/0/N:1,3,4,5,2/E:(2,3,4)/rA:5nCFClClCl/rB:s1;s1;s1;s1;/rC:;1,0,0;0,-1,0;0,1,0;-1,0,0; |
| Duplicates | ChEBI48236 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48236.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48236.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48236.sdf |