(E)-1,1,1-trifluoro-4-[[3-(trifluoromethyl)phenyl]methylamino]but-3-en-2-one
Formula:C12H9NOF6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1,1,1-trifluoro-4-[[3-(trifluoromethyl)phenyl]methylamino]but-3-en-2-one is a drug-like molecule.
| MolName | (E)-1,1,1-trifluoro-4-[[3-(trifluoromethyl)phenyl]methylamino]but-3-en-2-one |
| MolecularFormula | C12H9NOF6 |
| Smiles | O=C(C(F)(F)F)/C=C/NCc1cccc(C(F)(F)F)c1 |
| InChI | InChI=1S/C12H9F6NO/c13-11(14,15)9-3-1-2-8(6-9)7-19-5-4-10(20)12(16,17)18/h1-6,19H,7H2 |
| InChIK | OYWODZXJULYCJP-UHFFFAOYSA-N |
| TotalMolweight | 297.197 |
| Molweight | 297.197 |
| MonoisotopicMass | 297.058832 |
| CLogP | 2.3643 |
| CLogS | -3.726 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 201.65 |
| Relative PSA | 0.1215 |
| PolarSurfaceArea | 29.1 |
| Druglikeness | -32.15 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - (E)-1,1,1-trifluoro-4-[[3-(trifluoromethyl)phenyl]methylamino]but-3-en-2-one | 2 - (E)-1,1,1-trifluoro-4-[[3-(trifluoromethyl)phenyl]methylamino]but-3-en-2-one
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