(E)-4-[4-chloro-3-(trifluoromethyl)anilino]-1,1,1-trifluorobut-3-en-2-one
Formula:C11H6NOClF6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[4-chloro-3-(trifluoromethyl)anilino]-1,1,1-trifluorobut-3-en-2-one is a drug-like molecule.
| MolName | (E)-4-[4-chloro-3-(trifluoromethyl)anilino]-1,1,1-trifluorobut-3-en-2-one |
| MolecularFormula | C11H6NOClF6 |
| Smiles | O=C(C(F)(F)F)/C=C/Nc(cc1)cc(C(F)(F)F)c1Cl |
| InChI | InChI=1S/C11H6ClF6NO/c12-8-2-1-6(5-7(8)10(13,14)15)19-4-3-9(20)11(16,17)18/h1-5,19H |
| InChIK | JSUODYOAKYAFSX-UHFFFAOYSA-N |
| TotalMolweight | 317.616 |
| Molweight | 317.616 |
| MonoisotopicMass | 317.004209 |
| CLogP | 3.2609 |
| CLogS | -4.646 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 203.31 |
| Relative PSA | 0.12051 |
| PolarSurfaceArea | 29.1 |
| Druglikeness | -32.602 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - (E)-4-[4-chloro-3-(trifluoromethyl)anilino]-1,1,1-trifluorobut-3-en-2-one | 2 - (E)-4-[4-chloro-3-(trifluoromethyl)anilino]-1,1,1-trifluorobut-3-en-2-one
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