(E)-4-(4-benzylpiperazin-1-yl)-1,1,1-trifluorobut-3-en-2-one
Formula:C15H17N2OF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(4-benzylpiperazin-1-yl)-1,1,1-trifluorobut-3-en-2-one is a drug-like molecule.
| MolName | (E)-4-(4-benzylpiperazin-1-yl)-1,1,1-trifluorobut-3-en-2-one |
| MolecularFormula | C15H17N2OF3 |
| Smiles | O=C(C(F)(F)F)/C=C/N1CCN(Cc2ccccc2)CC1 |
| InChI | InChI=1S/C15H17F3N2O/c16-15(17,18)14(21)6-7-19-8-10-20(11-9-19)12-13-4-2-1-3-5-13/h1-7H,8-12H2 |
| InChIK | DSTRKKLZDQJGET-UHFFFAOYSA-N |
| TotalMolweight | 298.307 |
| Molweight | 298.307 |
| MonoisotopicMass | 298.129297 |
| CLogP | 1.8609 |
| CLogS | -2.155 |
| H Acceptors | 3 |
| TotalSurfaceArea | 222.87 |
| Relative PSA | 0.090367 |
| PolarSurfaceArea | 23.55 |
| Druglikeness | -27.074 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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