(2S)-2-[(3,4-difluorophenyl)methyl]piperazine

• ChemBase ID: 807996
• Molecular Formular: C11H14F2N2
• Molecular Mass: 212.2390664
• Monoisotopic Mass: 212.1125049
• SMILES: [C@@H]1(CNCCN1)Cc1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)C[C@H]1CNCCN1
• InChI: InChI=1S/C11H14F2N2/c12-10-2-1-8(6-11(10)13)5-9-7-14-3-4-15-9/h1-2,6,9,14-15H,3-5,7H2/t9-/m0/s1
• InChIKey: BIXQXINEGBIAOR-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(3,4-difluorophenyl)methyl]piperazine
• IUPAC Traditional name: (2S)-2-[(3,4-difluorophenyl)methyl]piperazine
• Synonyms: (S)-2-(3,4-DIFLUORO-BENZYL)-PIPERAZINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6071004
• LogD (pH = 7.4): -0.2406317
• Log P: 1.6294985
• Molar Refractivity: 54.9194 cm^3
• Polarizability: 21.122597 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%