(2E)-2-[(E)-3-phenylprop-2-enylidene]-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one
Formula:C17H15O2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-2-[(E)-3-phenylprop-2-enylidene]-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one is a drug-like molecule.
| MolName | (2E)-2-[(E)-3-phenylprop-2-enylidene]-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one |
| MolecularFormula | C17H15O2F3 |
| Smiles | O=C(C(CCC/C1=C\C=C\c2ccccc2)C1=O)C(F)(F)F |
| InChI | InChI=1S/C17H15F3O2/c18-17(19,20)16(22)14-11-5-10-13(15(14)21)9-4-8-12-6-2-1-3-7-12/h1-4,6-9,14H,5,10-11H2/t14-/m1/s1 |
| InChIK | SSPFXIJJKPIGTK-CQSZACIVSA-N |
| TotalMolweight | 308.298 |
| Molweight | 308.298 |
| MonoisotopicMass | 308.102414 |
| CLogP | 3.9024 |
| CLogS | -4.33 |
| H Acceptors | 2 |
| TotalSurfaceArea | 229.71 |
| Relative PSA | 0.11353 |
| PolarSurfaceArea | 34.14 |
| Druglikeness | -34.84 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| StereoCon | racemate |
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1 - (2E)-2-[(E)-3-phenylprop-2-enylidene]-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one | 2 - (2E)-2-[(E)-3-phenylprop-2-enylidene]-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one
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