(E)-4-(4-bromoanilino)-1,1,1-trifluorobut-3-en-2-one
Formula:C10H7NOBrF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(4-bromoanilino)-1,1,1-trifluorobut-3-en-2-one is a drug-like molecule.
| MolName | (E)-4-(4-bromoanilino)-1,1,1-trifluorobut-3-en-2-one |
| MolecularFormula | C10H7NOBrF3 |
| Smiles | O=C(C(F)(F)F)/C=C/Nc(cc1)ccc1Br |
| InChI | InChI=1S/C10H7BrF3NO/c11-7-1-3-8(4-2-7)15-6-5-9(16)10(12,13)14/h1-6,15H |
| InChIK | VBODWDWEPNVSJO-UHFFFAOYSA-N |
| TotalMolweight | 294.07 |
| Molweight | 294.07 |
| MonoisotopicMass | 292.966309 |
| CLogP | 2.5318 |
| CLogS | -3.966 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 177.06 |
| Relative PSA | 0.13837 |
| PolarSurfaceArea | 29.1 |
| Druglikeness | -34.465 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - (E)-4-(4-bromoanilino)-1,1,1-trifluorobut-3-en-2-one | 2 - (E)-4-(4-bromoanilino)-1,1,1-trifluorobut-3-en-2-one
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