(E)-2-amino-3-[[4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile
Formula:C12H7N4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-amino-3-[[4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile is a drug-like molecule.
| MolName | (E)-2-amino-3-[[4-(trifluoromethyl)phenyl]methylideneamino]but-2-enedinitrile |
| MolecularFormula | C12H7N4F3 |
| Smiles | N/C(/C#N)=C(\C#N)/N=C/c1ccc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C12H7F3N4/c13-12(14,15)9-3-1-8(2-4-9)7-19-11(6-17)10(18)5-16/h1-4,7H,18H2 |
| InChIK | SJUQTAIYOUPBDX-UHFFFAOYSA-N |
| TotalMolweight | 264.21 |
| Molweight | 264.21 |
| MonoisotopicMass | 264.06228 |
| CLogP | 2.3172 |
| CLogS | -4.127 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 202.34 |
| Relative PSA | 0.26638 |
| PolarSurfaceArea | 85.96 |
| Druglikeness | -12.7 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| BasicNitrogens | 2 |
| StereoCon |
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