1-[(E)-3-(2-nitrophenyl)prop-2-enyl]-4-[3-(trifluoromethyl)phenyl]piperazine
Formula:C20H20N3O2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(E)-3-(2-nitrophenyl)prop-2-enyl]-4-[3-(trifluoromethyl)phenyl]piperazine is a drug-like molecule.
| MolName | 1-[(E)-3-(2-nitrophenyl)prop-2-enyl]-4-[3-(trifluoromethyl)phenyl]piperazine |
| MolecularFormula | C20H20N3O2F3 |
| Smiles | [O-][N+](c1c(/C=C/CN(CC2)CCN2c2cccc(C(F)(F)F)c2)cccc1)=O |
| InChI | InChI=1S/C20H20F3N3O2/c21-20(22,23)17-7-3-8-18(15-17)25-13-11-24(12-14-25)10-4-6-16-5-1-2-9-19(16)26(27)28/h1-9,15H,10-14H2 |
| InChIK | PJYOLXRIBSTDPR-UHFFFAOYSA-N |
| TotalMolweight | 391.392 |
| Molweight | 391.392 |
| MonoisotopicMass | 391.150761 |
| CLogP | 2.6175 |
| CLogS | -4.299 |
| H Acceptors | 5 |
| TotalSurfaceArea | 288.55 |
| Relative PSA | 0.13003 |
| PolarSurfaceArea | 52.3 |
| Druglikeness | -6.3515 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-[(E)-3-(2-nitrophenyl)prop-2-enyl]-4-[3-(trifluoromethyl)phenyl]piperazine | 2 - 1-[(E)-3-(2-nitrophenyl)prop-2-enyl]-4-[3-(trifluoromethyl)phenyl]piperazine
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