(E)-1-(4-benzylpiperazin-1-yl)-4,4,5,5,5-pentafluoropent-1-en-3-one
Formula:C16H17N2OF5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(4-benzylpiperazin-1-yl)-4,4,5,5,5-pentafluoropent-1-en-3-one is a drug-like molecule.
| MolName | (E)-1-(4-benzylpiperazin-1-yl)-4,4,5,5,5-pentafluoropent-1-en-3-one |
| MolecularFormula | C16H17N2OF5 |
| Smiles | O=C(C(C(F)(F)F)(F)F)/C=C/N1CCN(Cc2ccccc2)CC1 |
| InChI | InChI=1S/C16H17F5N2O/c17-15(18,16(19,20)21)14(24)6-7-22-8-10-23(11-9-22)12-13-4-2-1-3-5-13/h1-7H,8-12H2 |
| InChIK | DJIVMJNPYCLHPC-UHFFFAOYSA-N |
| TotalMolweight | 348.314 |
| Molweight | 348.314 |
| MonoisotopicMass | 348.126103 |
| CLogP | 2.5699 |
| CLogS | -2.873 |
| H Acceptors | 3 |
| TotalSurfaceArea | 245.98 |
| Relative PSA | 0.081877 |
| PolarSurfaceArea | 23.55 |
| Druglikeness | -59.384 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 7 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-1-(4-benzylpiperazin-1-yl)-4,4,5,5,5-pentafluoropent-1-en-3-one | 2 - (E)-1-(4-benzylpiperazin-1-yl)-4,4,5,5,5-pentafluoropent-1-en-3-one
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