2-bromo-N-(3-chloro-4-fluorophenyl)acetamide

• ChemBase ID: 284616
• Molecular Formular: C8H6BrClFNO
• Molecular Mass: 266.4947432
• Monoisotopic Mass: 264.93053172
• SMILES: c1(cc(NC(=O)CBr)ccc1F)Cl
• Canonical SMILES: BrCC(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C8H6BrClFNO/c9-4-8(13)12-5-1-2-7(11)6(10)3-5/h1-3H,4H2,(H,12,13)
• InChIKey: KYGXRNBDSUCFNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02676799
• PubChem SID: 180670147
• PubChem CID: 4398848

CALCULATED PROPERTIES

• Acid pKa: 13.617268
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6805418
• LogD (pH = 7.4): 2.6805415
• Log P: 2.6805418
• Molar Refractivity: 53.6789 cm^3
• Polarizability: 19.829657 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.118

Product Information

• Purity: 95%