| Formula | ClF2N |
| MW | 87.46 |
| InChIKey | ZIOUHCMXEAFYSA-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 4 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 3 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.75 |
| logP | 1.2112 |
| PSA | 3.24 |
| MR | 9.908 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 8.05363 |
| PM7_Total_Energy_ev | -1379.75776 |
| PM7_Electronic_Energy_ev | -2983.61152 |
| PM7_Dipole_Debye | 0.86401 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -11.439 |
| PM7_LUMO_Energy_ev | -1.578 |
| PM7_COSMO_Area_square_ang | 90.8 |
| PM7_COSMO_Volue_cubic_ang | 73.45 |
| PM7_Electron_Affinity_ev | 1.578 |
| PM7_Ionization_Energy_ev | 11.439 |
| PM7_Energy_Gap_ev | 9.861 |
| PM7_Global_Hardness_ev | 4.9305 |
| PM7_Global_Softness_ev | 0.20281918669506135 |
| PM7_Chemical_Potential_ev | -6.5085 |
| PM7_Electronigativity_ev | 6.5085 |
| PM7_Back_Donation_Energy_ev | -1.232625 |
| PM7_Electrophilicity_ev | 4.2957684058411925 |
| OPENEYE_Name | BLAH |
| SMILES | N(F)(F)Cl |
| Canonical_SMILES | FN(Cl)F |
| InChI | 1/ClF2N/c1-4(2)3 |
| InChI_3D | 1S/ClF2N/c1-4(2)3 |
| AuxInfo | 1/0/N:4,2,3,1/E:(2,3)/rA:4nNFFCl/rB:s1;s1;s1;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0; |
| Duplicates | ChEBI37383 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37383.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37383.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37383.sdf |