N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
Formula:C14H5N3O2ClF7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline is not a drug-like molecule.
| MolName | N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline |
| MolecularFormula | C14H5N3O2ClF7 |
| Smiles | [O-][N+](c(cc1)cc(/C=N/Nc(c(F)c(c(C(F)(F)F)c2F)F)c2F)c1Cl)=O |
| InChI | InChI=1S/C14H5ClF7N3O2/c15-7-2-1-6(25(26)27)3-5(7)4-23-24-13-11(18)9(16)8(14(20,21)22)10(17)12(13)19/h1-4,24H |
| InChIK | SKSYQJNRARGUIW-UHFFFAOYSA-N |
| TotalMolweight | 415.652 |
| Molweight | 415.652 |
| MonoisotopicMass | 414.99585 |
| CLogP | 5.7768 |
| CLogS | -6.379 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 263.19 |
| Relative PSA | 0.20286 |
| PolarSurfaceArea | 70.21 |
| Druglikeness | -10.294 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline | 2 - N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
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