(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
Formula:C18H19OF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one is a drug-like molecule.
| MolName | (2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one |
| MolecularFormula | C18H19OF3 |
| Smiles | O=C(C(CCCC1)C1CC1)/C1=C/c1ccc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C18H19F3O/c19-18(20,21)15-9-5-12(6-10-15)11-14-8-7-13-3-1-2-4-16(13)17(14)22/h5-6,9-11,13,16H,1-4,7-8H2 |
| InChIK | BXTGKOZOKNKUSL-UHFFFAOYSA-N |
| TotalMolweight | 308.342 |
| Molweight | 308.342 |
| MonoisotopicMass | 308.138799 |
| CLogP | 4.8685 |
| CLogS | -4.92 |
| H Acceptors | 1 |
| TotalSurfaceArea | 225.74 |
| Relative PSA | 0.057766 |
| PolarSurfaceArea | 17.07 |
| Druglikeness | -11.644 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| StereoCon | unknown chirality |
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1 - (2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one | 2 - (2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
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