N-[(4-bromophenyl)methyl]-2-chloro-N-methylpropanamide

• ChemBase ID: 253918
• Molecular Formular: C11H13BrClNO
• Molecular Mass: 290.58402
• Monoisotopic Mass: 288.98690372
• SMILES: C(=O)(N(Cc1ccc(Br)cc1)C)C(Cl)C
• Canonical SMILES: CC(C(=O)N(Cc1ccc(cc1)Br)C)Cl
• InChI: InChI=1S/C11H13BrClNO/c1-8(13)11(15)14(2)7-9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3
• InChIKey: ORFIDLNLRMDEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-bromophenyl)methyl]-2-chloro-N-methylpropanamide
• IUPAC Traditional name: N-[(4-bromophenyl)methyl]-2-chloro-N-methylpropanamide
• Synonyms: N-[(4-bromophenyl)methyl]-2-chloro-N-methylpropanamide

Database IDs

• MDL Number: MFCD11643915
• PubChem SID: 164309828
• PubChem CID: 43244641

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0163977
• LogD (pH = 7.4): 3.0163977
• Log P: 3.0163977
• Molar Refractivity: 65.7418 cm^3
• Polarizability: 25.407219 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.971

Product Information

• Purity: 95%