(E)-1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one
Formula:C12H12NOF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one is a drug-like molecule.
| MolName | (E)-1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one |
| MolecularFormula | C12H12NOF3 |
| Smiles | O=C(C(F)(F)F)/C=C/NCCc1ccccc1 |
| InChI | InChI=1S/C12H12F3NO/c13-12(14,15)11(17)7-9-16-8-6-10-4-2-1-3-5-10/h1-5,7,9,16H,6,8H2 |
| InChIK | BJWWSCMTCOWXGU-UHFFFAOYSA-N |
| TotalMolweight | 243.227 |
| Molweight | 243.227 |
| MonoisotopicMass | 243.087098 |
| CLogP | 1.9461 |
| CLogS | -3.06 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 185.95 |
| Relative PSA | 0.13176 |
| PolarSurfaceArea | 29.1 |
| Druglikeness | -31.891 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.70588 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| StereoCon |
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