(E)-4-[(1-benzylpiperidin-4-yl)amino]-1,1,1-trifluorobut-3-en-2-one
Formula:C16H19N2OF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[(1-benzylpiperidin-4-yl)amino]-1,1,1-trifluorobut-3-en-2-one is a drug-like molecule.
| MolName | (E)-4-[(1-benzylpiperidin-4-yl)amino]-1,1,1-trifluorobut-3-en-2-one |
| MolecularFormula | C16H19N2OF3 |
| Smiles | O=C(C(F)(F)F)/C=C/NC1CCN(Cc2ccccc2)CC1 |
| InChI | InChI=1S/C16H19F3N2O/c17-16(18,19)15(22)6-9-20-14-7-10-21(11-8-14)12-13-4-2-1-3-5-13/h1-6,9,14,20H,7-8,10-12H2 |
| InChIK | ZSWNCUQETUOJEW-UHFFFAOYSA-N |
| TotalMolweight | 312.334 |
| Molweight | 312.334 |
| MonoisotopicMass | 312.144947 |
| CLogP | 2.0171 |
| CLogS | -3.135 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 236.53 |
| Relative PSA | 0.11859 |
| PolarSurfaceArea | 32.34 |
| Druglikeness | -26.317 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-4-[(1-benzylpiperidin-4-yl)amino]-1,1,1-trifluorobut-3-en-2-one | 2 - (E)-4-[(1-benzylpiperidin-4-yl)amino]-1,1,1-trifluorobut-3-en-2-one
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