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

• ChemBase ID: 806142
• Molecular Formular: C13H14F6N2
• Molecular Mass: 312.2540792
• Monoisotopic Mass: 312.10611778
• SMILES: [C@@H]1(CNCCN1)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cc(C[C@@H]2NCCNC2)cc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C13H14F6N2/c14-12(15,16)9-3-8(4-10(6-9)13(17,18)19)5-11-7-20-1-2-21-11/h3-4,6,11,20-21H,1-2,5,7H2/t11-/m0/s1
• InChIKey: YIYPZMOVLONGBQ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.13400562
• LogD (pH = 7.4): 1.2364792
• Log P: 3.0997915
• Molar Refractivity: 66.434 cm^3
• Polarizability: 24.229565 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%