1-chloro-1,1-difluoro-4-(phenylhydrazinylidene)-2-(trifluoromethyl)butan-2-ol
Formula:C11H10N2OClF5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-chloro-1,1-difluoro-4-(phenylhydrazinylidene)-2-(trifluoromethyl)butan-2-ol is a drug-like molecule.
| MolName | 1-chloro-1,1-difluoro-4-(phenylhydrazinylidene)-2-(trifluoromethyl)butan-2-ol |
| MolecularFormula | C11H10N2OClF5 |
| Smiles | OC(CC=NNc1ccccc1)(C(F)(F)F)C(F)(F)Cl |
| InChI | InChI=1S/C11H10ClF5N2O/c12-10(13,14)9(20,11(15,16)17)6-7-18-19-8-4-2-1-3-5-8/h1-5,7,19-20H,6H2/t9-/m1/s1 |
| InChIK | JPGHYNIQCZBPBZ-SECBINFHSA-N |
| TotalMolweight | 316.656 |
| Molweight | 316.656 |
| MonoisotopicMass | 316.04018 |
| CLogP | 4.8037 |
| CLogS | -4.29 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 207.99 |
| Relative PSA | 0.17342 |
| PolarSurfaceArea | 44.62 |
| Druglikeness | -8.1066 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 5 |
| StereoCon | racemate |
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1 - 1-chloro-1,1-difluoro-4-(phenylhydrazinylidene)-2-(trifluoromethyl)butan-2-ol | 2 - 1-chloro-1,1-difluoro-4-(phenylhydrazinylidene)-2-(trifluoromethyl)butan-2-ol
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