2-bromo-N-(2,5-dichlorophenyl)-3-methylbutanamide

• ChemBase ID: 256670
• Molecular Formular: C11H12BrCl2NO
• Molecular Mass: 325.02908
• Monoisotopic Mass: 322.94793137
• SMILES: C(=O)(Nc1cc(ccc1Cl)Cl)C(Br)C(C)C
• Canonical SMILES: BrC(C(=O)Nc1cc(Cl)ccc1Cl)C(C)C
• InChI: InChI=1S/C11H12BrCl2NO/c1-6(2)10(12)11(16)15-9-5-7(13)3-4-8(9)14/h3-6,10H,1-2H3,(H,15,16)
• InChIKey: AOFVNUQREPGTSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2,5-dichlorophenyl)-3-methylbutanamide
• IUPAC Traditional name: 2-bromo-N-(2,5-dichlorophenyl)-3-methylbutanamide
• Synonyms: 2-bromo-N-(2,5-dichlorophenyl)-3-methylbutanamide

Database IDs

• MDL Number: MFCD09937374
• PubChem SID: 164312580
• PubChem CID: 24698531

CALCULATED PROPERTIES

• Acid pKa: 12.07057
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.598144
• LogD (pH = 7.4): 4.5981355
• Log P: 4.598144
• Molar Refractivity: 71.7568 cm^3
• Polarizability: 27.332537 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 4.229

Product Information

• Purity: 95%