(E)-1,1,1-trifluoro-4-[4-(trifluoromethoxy)anilino]but-3-en-2-one
Formula:C11H7NO2F6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1,1,1-trifluoro-4-[4-(trifluoromethoxy)anilino]but-3-en-2-one is a drug-like molecule.
| MolName | (E)-1,1,1-trifluoro-4-[4-(trifluoromethoxy)anilino]but-3-en-2-one |
| MolecularFormula | C11H7NO2F6 |
| Smiles | O=C(C(F)(F)F)/C=C/Nc(cc1)ccc1OC(F)(F)F |
| InChI | InChI=1S/C11H7F6NO2/c12-10(13,14)9(19)5-6-18-7-1-3-8(4-2-7)20-11(15,16)17/h1-6,18H |
| InChIK | ZKCOFNGKINQHNL-UHFFFAOYSA-N |
| TotalMolweight | 299.17 |
| Molweight | 299.17 |
| MonoisotopicMass | 299.038097 |
| CLogP | 2.9056 |
| CLogS | -4.155 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 197.89 |
| Relative PSA | 0.17434 |
| PolarSurfaceArea | 38.33 |
| Druglikeness | -36.26 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| StereoCon |
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