N-(4-bromo-3,5-difluorophenyl)acetamide

• ChemBase ID: 100381
• Molecular Formular: C8H6BrF2NO
• Molecular Mass: 250.0401464
• Monoisotopic Mass: 248.96008226
• SMILES: N(c1cc(c(c(c1)F)Br)F)C(=O)C
• Canonical SMILES: CC(=O)Nc1cc(F)c(c(c1)F)Br
• InChI: InChI=1S/C8H6BrF2NO/c1-4(13)12-5-2-6(10)8(9)7(11)3-5/h2-3H,1H3,(H,12,13)
• InChIKey: BMAYBWUHRDSJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-3,5-difluorophenyl)acetamide
• IUPAC Traditional name: N-(4-bromo-3,5-difluorophenyl)acetamide
• Synonyms: 4'-Bromo-3',5'-difluoroacetanilide

Database IDs

• MDL Number: MFCD04038226
• PubChem SID: 162086668
• PubChem CID: 2773280

CALCULATED PROPERTIES

• Acid pKa: 13.340051
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2651126
• LogD (pH = 7.4): 2.2651122
• Log P: 2.2651126
• Molar Refractivity: 48.9766 cm^3
• Polarizability: 17.805725 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant