(2S)-2-{[2-(trifluoromethyl)phenyl]methyl}piperazine

• ChemBase ID: 807942
• Molecular Formular: C12H15F3N2
• Molecular Mass: 244.2561096
• Monoisotopic Mass: 244.11873315
• SMILES: [C@@H]1(CNCCN1)Cc1c(cccc1)C(F)(F)F
• Canonical SMILES: FC(c1ccccc1C[C@H]1CNCCN1)(F)F
• InChI: InChI=1S/C12H15F3N2/c13-12(14,15)11-4-2-1-3-9(11)7-10-8-16-5-6-17-10/h1-4,10,16-17H,5-8H2/t10-/m0/s1
• InChIKey: KIOSGFBKMSIEJS-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[2-(trifluoromethyl)phenyl]methyl}piperazine
• IUPAC Traditional name: (2S)-2-{[2-(trifluoromethyl)phenyl]methyl}piperazine
• Synonyms: (S)-2-(2-TRIFLUOROMETHYL-BENZYL)-PIPERAZINE

Database IDs

• CAS Number: 612502-47-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0061532
• LogD (pH = 7.4): 0.37308288
• Log P: 2.2219431
• Molar Refractivity: 60.4603 cm^3
• Polarizability: 22.798874 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%