N-[(2-bromophenyl)methyl]-3-chloro-2,2-dimethylpropanamide

• ChemBase ID: 79181
• Molecular Formular: C12H15BrClNO
• Molecular Mass: 304.6106
• Monoisotopic Mass: 303.00255379
• SMILES: N(C(=O)C(CCl)(C)C)Cc1ccccc1Br
• Canonical SMILES: ClCC(C(=O)NCc1ccccc1Br)(C)C
• InChI: InChI=1S/C12H15BrClNO/c1-12(2,8-14)11(16)15-7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3,(H,15,16)
• InChIKey: VZVHOLFNUVWKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-bromophenyl)methyl]-3-chloro-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[(2-bromophenyl)methyl]-3-chloro-2,2-dimethylpropanamide
• Synonyms: N1-(2-bromobenzyl)-3-chloro-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD00177837
• PubChem SID: 162043944
• PubChem CID: 2774797

CALCULATED PROPERTIES

• Acid pKa: 13.222223
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5599706
• LogD (pH = 7.4): 3.5599701
• Log P: 3.5599706
• Molar Refractivity: 70.1261 cm^3
• Polarizability: 27.221468 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true