(2S)-2-[(4-fluorophenyl)methyl]piperazine

• ChemBase ID: 807921
• Molecular Formular: C11H15FN2
• Molecular Mass: 194.2486032
• Monoisotopic Mass: 194.12192671
• SMILES: [C@@H]1(CNCCN1)Cc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C[C@@H]1NCCNC1
• InChI: InChI=1S/C11H15FN2/c12-10-3-1-9(2-4-10)7-11-8-13-5-6-14-11/h1-4,11,13-14H,5-8H2/t11-/m0/s1
• InChIKey: JNIJHLZPIBHAFG-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4-fluorophenyl)methyl]piperazine
• IUPAC Traditional name: (2S)-2-[(4-fluorophenyl)methyl]piperazine
• Synonyms: (S)-2-(4-FLUORO-BENZYL)-PIPERAZINE

Database IDs

• CAS Number: 612502-38-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7752602
• LogD (pH = 7.4): -0.4337616
• Log P: 1.4867965
• Molar Refractivity: 54.703 cm^3
• Polarizability: 21.429539 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%