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

• ChemBase ID: 32293
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: c1(NC(=O)CBr)c(C(C)C)cccc1
• Canonical SMILES: BrCC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C11H14BrNO/c1-8(2)9-5-3-4-6-10(9)13-11(14)7-12/h3-6,8H,7H2,1-2H3,(H,13,14)
• InChIKey: RWHGNHIAMXBZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02974376
• PubChem SID: 160995600
• PubChem CID: 3415351

CALCULATED PROPERTIES

• Acid pKa: 13.692308
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1788044
• LogD (pH = 7.4): 3.1788042
• Log P: 3.1788044
• Molar Refractivity: 62.8485 cm^3
• Polarizability: 23.327034 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false