2,4-dinitro-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]aniline
Formula:C14H9N4O4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2,4-dinitro-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]aniline is a drug-like molecule.
| MolName | 2,4-dinitro-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]aniline |
| MolecularFormula | C14H9N4O4F3 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\c1c(C(F)(F)F)cccc1)=O |
| InChI | InChI=1S/C14H9F3N4O4/c15-14(16,17)11-4-2-1-3-9(11)8-18-19-12-6-5-10(20(22)23)7-13(12)21(24)25/h1-8,19H |
| InChIK | OYTFEULIMRXLFR-UHFFFAOYSA-N |
| TotalMolweight | 354.243 |
| Molweight | 354.243 |
| MonoisotopicMass | 354.05759 |
| CLogP | 3.846 |
| CLogS | -4.847 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 246.04 |
| Relative PSA | 0.34064 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -10.322 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2,4-dinitro-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]aniline | 2 - 2,4-dinitro-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]aniline
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