2,4-dinitro-N-[(Z)-3,3,3-trifluoropropylideneamino]aniline
Formula:C9H7N4O4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2,4-dinitro-N-[(Z)-3,3,3-trifluoropropylideneamino]aniline is a drug-like molecule.
| MolName | 2,4-dinitro-N-[(Z)-3,3,3-trifluoropropylideneamino]aniline |
| MolecularFormula | C9H7N4O4F3 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\CC(F)(F)F)=O |
| InChI | InChI=1S/C9H7F3N4O4/c10-9(11,12)3-4-13-14-7-2-1-6(15(17)18)5-8(7)16(19)20/h1-2,4-5,14H,3H2 |
| InChIK | SOZBYKHUPCYPCN-UHFFFAOYSA-N |
| TotalMolweight | 292.173 |
| Molweight | 292.173 |
| MonoisotopicMass | 292.04194 |
| CLogP | 2.1817 |
| CLogS | -3.831 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 200.04 |
| Relative PSA | 0.41897 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -15.361 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2,4-dinitro-N-[(Z)-3,3,3-trifluoropropylideneamino]aniline | 2 - 2,4-dinitro-N-[(Z)-3,3,3-trifluoropropylideneamino]aniline
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