1-[(4-bromo-3-fluorophenyl)methyl]piperazine

• ChemBase ID: 239195
• Molecular Formular: C11H14BrFN2
• Molecular Mass: 273.1446632
• Monoisotopic Mass: 272.03243868
• SMILES: N1(Cc2cc(c(cc2)Br)F)CCNCC1
• Canonical SMILES: Brc1ccc(cc1F)CN1CCNCC1
• InChI: InChI=1S/C11H14BrFN2/c12-10-2-1-9(7-11(10)13)8-15-5-3-14-4-6-15/h1-2,7,14H,3-6,8H2
• InChIKey: ACSSGWMCEDEMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromo-3-fluorophenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(4-bromo-3-fluorophenyl)methyl]piperazine
• Synonyms: 1-[(4-bromo-3-fluorophenyl)methyl]piperazine

Database IDs

• MDL Number: MFCD16769813
• PubChem SID: 164295105
• PubChem CID: 62488874

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8261019
• LogD (pH = 7.4): 0.48634914
• Log P: 2.2901688
• Molar Refractivity: 63.1953 cm^3
• Polarizability: 24.323563 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.881

Product Information

• Purity: 95%