1-[(E)-3-phenylprop-2-enyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
Formula:C20H22N2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(E)-3-phenylprop-2-enyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium is a drug-like molecule.
| MolName | 1-[(E)-3-phenylprop-2-enyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium |
| MolecularFormula | C20H22N2F3 |
| Smiles | FC(c1cc(N2CC[NH+](C/C=C/c3ccccc3)CC2)ccc1)(F)F |
| InChI | InChI=1S/C20H21F3N2/c21-20(22,23)18-9-4-10-19(16-18)25-14-12-24(13-15-25)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2/p+1 |
| InChIK | KFONMTOGIJOUDV-UHFFFAOYSA-O |
| TotalMolweight | 347.403 |
| Molweight | 347.403 |
| MonoisotopicMass | 347.173507 |
| CLogP | 2.3559 |
| CLogS | -3.839 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 278.92 |
| Relative PSA | 0.075792 |
| PolarSurfaceArea | 7.68 |
| Druglikeness | -5.5896 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 1-[(E)-3-phenylprop-2-enyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium | 2 - 1-[(E)-3-phenylprop-2-enyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
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