2-bromo-N,N-bis(propan-2-yl)benzamide

• ChemBase ID: 796749
• Molecular Formular: C13H18BrNO
• Molecular Mass: 284.19212
• Monoisotopic Mass: 283.0571762
• SMILES: c1(c(cccc1)Br)C(=O)N(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1ccccc1Br)C(C)C)C
• InChI: InChI=1S/C13H18BrNO/c1-9(2)15(10(3)4)13(16)11-7-5-6-8-12(11)14/h5-10H,1-4H3
• InChIKey: CFGJWHGKVALRSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N,N-bis(propan-2-yl)benzamide
• IUPAC Traditional name: 2-bromo-N,N-diisopropylbenzamide
• Synonyms: 2-BroMo-N,N-diisopropylbenzaMide

Database IDs

• CAS Number: 79839-66-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5867567
• LogD (pH = 7.4): 3.5867567
• Log P: 3.586757
• Molar Refractivity: 70.8874 cm^3
• Polarizability: 26.945654 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%