2-(4-bromophenyl)-2,2-difluoroacetamide

• ChemBase ID: 285440
• Molecular Formular: C8H6BrF2NO
• Molecular Mass: 250.0401464
• Monoisotopic Mass: 248.96008226
• SMILES: C(C(=O)N)(c1ccc(cc1)Br)(F)F
• Canonical SMILES: NC(=O)C(c1ccc(cc1)Br)(F)F
• InChI: InChI=1S/C8H6BrF2NO/c9-6-3-1-5(2-4-6)8(10,11)7(12)13/h1-4H,(H2,12,13)
• InChIKey: PAUISRPUWRJAIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-2,2-difluoroacetamide
• IUPAC Traditional name: 2-(4-bromophenyl)-2,2-difluoroacetamide
• Synonyms: 2-(4-bromophenyl)-2,2-difluoroacetamide

Database IDs

• MDL Number: MFCD21602516
• PubChem SID: 180670971
• PubChem CID: 73994680

CALCULATED PROPERTIES

• Acid pKa: 9.354478
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3408668
• LogD (pH = 7.4): 2.3450494
• Log P: 2.3408124
• Molar Refractivity: 46.9294 cm^3
• Polarizability: 17.850653 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.163

Product Information

• Purity: 95%