2-bromo-N-(3,4-dichlorophenyl)-3-methylbutanamide

• ChemBase ID: 254248
• Molecular Formular: C11H12BrCl2NO
• Molecular Mass: 325.02908
• Monoisotopic Mass: 322.94793137
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)Cl)C(Br)C(C)C
• Canonical SMILES: CC(C(C(=O)Nc1ccc(c(c1)Cl)Cl)Br)C
• InChI: InChI=1S/C11H12BrCl2NO/c1-6(2)10(12)11(16)15-7-3-4-8(13)9(14)5-7/h3-6,10H,1-2H3,(H,15,16)
• InChIKey: AYCPIGPJEXSCHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(3,4-dichlorophenyl)-3-methylbutanamide
• IUPAC Traditional name: 2-bromo-N-(3,4-dichlorophenyl)-3-methylbutanamide
• Synonyms: 2-bromo-N-(3,4-dichlorophenyl)-3-methylbutanamide

Database IDs

• MDL Number: MFCD10686668
• PubChem SID: 164310158
• PubChem CID: 42942221

CALCULATED PROPERTIES

• Acid pKa: 13.245078
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.598144
• LogD (pH = 7.4): 4.5981436
• Log P: 4.598144
• Molar Refractivity: 71.7568 cm^3
• Polarizability: 27.34911 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.025

Product Information

• Purity: 95%