1-benzyl-3-(4-fluorophenyl)piperazine

• ChemBase ID: 116945
• Molecular Formular: C17H19FN2
• Molecular Mass: 270.3445632
• Monoisotopic Mass: 270.15322684
• SMILES: N1(CC(NCC1)c1ccc(cc1)F)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C1NCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C17H19FN2/c18-16-8-6-15(7-9-16)17-13-20(11-10-19-17)12-14-4-2-1-3-5-14/h1-9,17,19H,10-13H2
• InChIKey: SMWIICFQVYKFRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(4-fluorophenyl)piperazine
• IUPAC Traditional name: 1-benzyl-3-(4-fluorophenyl)piperazine
• Synonyms: 1-benzyl-3-(4-fluorophenyl)piperazine

Database IDs

• MDL Number: MFCD21091945
• PubChem SID: 162102047
• PubChem CID: 66523670

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1248305
• LogD (pH = 7.4): 1.7481436
• Log P: 3.3056564
• Molar Refractivity: 79.8553 cm^3
• Polarizability: 31.111137 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.274

Product Information

• Purity: 95+%