N-(4-bromo-2-fluorophenyl)-3-chloropropanamide

• ChemBase ID: 252733
• Molecular Formular: C9H8BrClFNO
• Molecular Mass: 280.5213232
• Monoisotopic Mass: 278.94618178
• SMILES: N(c1c(cc(cc1)Br)F)C(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1F)Br
• InChI: InChI=1S/C9H8BrClFNO/c10-6-1-2-8(7(12)5-6)13-9(14)3-4-11/h1-2,5H,3-4H2,(H,13,14)
• InChIKey: ZSMCIULDCHIWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2-fluorophenyl)-3-chloropropanamide
• IUPAC Traditional name: N-(4-bromo-2-fluorophenyl)-3-chloropropanamide
• Synonyms: N-(4-bromo-2-fluorophenyl)-3-chloropropanamide

Database IDs

• MDL Number: MFCD01358343
• PubChem SID: 164308643
• PubChem CID: 4456031

CALCULATED PROPERTIES

• Acid pKa: 11.915112
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8967671
• LogD (pH = 7.4): 2.8967547
• Log P: 2.8967674
• Molar Refractivity: 58.2128 cm^3
• Polarizability: 21.632101 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.507

Product Information

• Purity: 95%