(2S)-2-[3,5-bis(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 806139
• Molecular Formular: C12H12F6N2
• Molecular Mass: 298.2274992
• Monoisotopic Mass: 298.09046771
• SMILES: [C@@H]1(CNCCN1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)[C@@H]1NCCNC1)(F)F
• InChI: InChI=1S/C12H12F6N2/c13-11(14,15)8-3-7(10-6-19-1-2-20-10)4-9(5-8)12(16,17)18/h3-5,10,19-20H,1-2,6H2/t10-/m1/s1
• InChIKey: CKHOPVFEYGJQKQ-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3,5-bis(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: (2S)-2-[3,5-bis(trifluoromethyl)phenyl]piperazine
• Synonyms: (S)-2-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-PIPERAZINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.2121356
• LogD (pH = 7.4): 1.3481399
• Log P: 2.8111303
• Molar Refractivity: 61.679 cm^3
• Polarizability: 22.515158 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%