1-(5-bromo-2-fluoro-4-methanesulfonylphenyl)piperazine

• ChemBase ID: 22544
• Molecular Formular: C11H14BrFN2O2S
• Molecular Mass: 337.2084632
• Monoisotopic Mass: 335.99433892
• SMILES: N1(CCNCC1)c1c(cc(c(c1)Br)S(=O)(=O)C)F
• Canonical SMILES: Fc1cc(c(cc1N1CCNCC1)Br)S(=O)(=O)C
• InChI: InChI=1S/C11H14BrFN2O2S/c1-18(16,17)11-7-9(13)10(6-8(11)12)15-4-2-14-3-5-15/h6-7,14H,2-5H2,1H3
• InChIKey: AAAWDEUPFZPDLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2-fluoro-4-methanesulfonylphenyl)piperazine
• IUPAC Traditional name: 1-(5-bromo-2-fluoro-4-methanesulfonylphenyl)piperazine
• Synonyms: 1-[(2-Fluoro-5-bromo-4-methylsulfonyl)phenyl]-piperazine

Database IDs

• MDL Number: MFCD09839314
• PubChem SID: 160985851
• PubChem CID: 28306249

CALCULATED PROPERTIES

• Acid pKa: 19.660473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5339457
• LogD (pH = 7.4): 0.12664196
• Log P: 1.2971244
• Molar Refractivity: 73.0848 cm^3
• Polarizability: 28.278318 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false