| Formula | F3N |
| MW | 71.01 |
| InChIKey | GVGCUCJTUSOZKP-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 | 1.27 |
| logP | 0.9419 |
| PSA | 3.24 |
| MR | 5.163 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -17.48946 |
| PM7_Total_Energy_ev | -1577.88286 |
| PM7_Electronic_Energy_ev | -3299.74563 |
| PM7_Dipole_Debye | 0.78749 |
| PM7_Point_Group | C3v |
| PM7_HOMO_Energy_ev | -12.443 |
| PM7_LUMO_Energy_ev | -0.658 |
| PM7_COSMO_Area_square_ang | 78.3 |
| PM7_COSMO_Volue_cubic_ang | 59.2 |
| PM7_Electron_Affinity_ev | 0.658 |
| PM7_Ionization_Energy_ev | 12.443 |
| PM7_Energy_Gap_ev | 11.785 |
| PM7_Global_Hardness_ev | 5.8925 |
| PM7_Global_Softness_ev | 0.1697072549851506 |
| PM7_Chemical_Potential_ev | -6.5505 |
| PM7_Electronigativity_ev | 6.5505 |
| PM7_Back_Donation_Energy_ev | -1.473125 |
| PM7_Electrophilicity_ev | 3.6409885659736956 |
| OPENEYE_Name | BLAH |
| SMILES | N(F)(F)F |
| Canonical_SMILES | FN(F)F |
| InChI | 1/F3N/c1-4(2)3 |
| InChI_3D | 1S/F3N/c1-4(2)3 |
| AuxInfo | 1/0/N:2,3,4,1/E:(1,2,3)/rA:4nNFFF/rB:s1;s1;s1;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0; |
| Duplicates | ChEBI30231 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30231.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30231.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30231.sdf |