(2S)-2-[3-(trifluoromethoxy)phenyl]piperazine

• ChemBase ID: 807813
• Molecular Formular: C11H13F3N2O
• Molecular Mass: 246.2289296
• Monoisotopic Mass: 246.09799771
• SMILES: [C@@H]1(CNCCN1)c1cc(ccc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1cccc(c1)[C@H]1CNCCN1)(F)F
• InChI: InChI=1S/C11H13F3N2O/c12-11(13,14)17-9-3-1-2-8(6-9)10-7-15-4-5-16-10/h1-3,6,10,15-16H,4-5,7H2/t10-/m1/s1
• InChIKey: FCIZRLZSFXKJFU-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(trifluoromethoxy)phenyl]piperazine
• IUPAC Traditional name: (2S)-2-[3-(trifluoromethoxy)phenyl]piperazine
• Synonyms: (S)-2-(3-TRIFLUOROMETHOXY-PHENYL)-PIPERAZINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.581498
• LogD (pH = 7.4): 0.94014096
• Log P: 2.4865448
• Molar Refractivity: 52.8019 cm^3
• Polarizability: 21.813301 Å^3
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%