N-(2-bromo-4-tert-butylphenyl)-2-chloroacetamide

• ChemBase ID: 84324
• Molecular Formular: C12H15BrClNO
• Molecular Mass: 304.6106
• Monoisotopic Mass: 303.00255379
• SMILES: N(c1ccc(cc1Br)C(C)(C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1Br)C(C)(C)C
• InChI: InChI=1S/C12H15BrClNO/c1-12(2,3)8-4-5-10(9(13)6-8)15-11(16)7-14/h4-6H,7H2,1-3H3,(H,15,16)
• InChIKey: XZCBSDBURISGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-4-tert-butylphenyl)-2-chloroacetamide
• IUPAC Traditional name: N-(2-bromo-4-tert-butylphenyl)-2-chloroacetamide
• Synonyms: N1-[2-bromo-4-(tert-butyl)phenyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD00831558
• PubChem SID: 162071440
• PubChem CID: 2781887

CALCULATED PROPERTIES

• Acid pKa: 12.553546
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.062109
• LogD (pH = 7.4): 4.062106
• Log P: 4.062109
• Molar Refractivity: 71.9629 cm^3
• Polarizability: 27.145601 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true