2-bromo-2-phenyl-N-[4-(propan-2-yl)phenyl]acetamide

• ChemBase ID: 84196
• Molecular Formular: C17H18BrNO
• Molecular Mass: 332.23492
• Monoisotopic Mass: 331.0571762
• SMILES: N(c1ccc(cc1)C(C)C)C(=O)C(c1ccccc1)Br
• Canonical SMILES: BrC(c1ccccc1)C(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C17H18BrNO/c1-12(2)13-8-10-15(11-9-13)19-17(20)16(18)14-6-4-3-5-7-14/h3-12,16H,1-2H3,(H,19,20)
• InChIKey: ZHZYPTPLQVRAMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-phenyl-N-[4-(propan-2-yl)phenyl]acetamide
• IUPAC Traditional name: 2-bromo-N-(4-isopropylphenyl)-2-phenylacetamide
• Synonyms: N1-(4-isopropylphenyl)-2-bromo-2-phenylacetamide

Database IDs

• MDL Number: MFCD00124748
• PubChem SID: 162071312
• PubChem CID: 2781629

CALCULATED PROPERTIES

• Acid pKa: 13.576629
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.115234
• LogD (pH = 7.4): 5.1152334
• Log P: 5.115234
• Molar Refractivity: 87.2064 cm^3
• Polarizability: 32.835846 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false