2-bromo-N-(3-chloro-4-methoxyphenyl)butanamide

• ChemBase ID: 35595
• Molecular Formular: C11H13BrClNO2
• Molecular Mass: 306.58342
• Monoisotopic Mass: 304.98181834
• SMILES: C(=O)(Nc1cc(c(cc1)OC)Cl)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1ccc(c(c1)Cl)OC)Br
• InChI: InChI=1S/C11H13BrClNO2/c1-3-8(12)11(15)14-7-4-5-10(16-2)9(13)6-7/h4-6,8H,3H2,1-2H3,(H,14,15)
• InChIKey: XAAOAWXSNWBFFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(3-chloro-4-methoxyphenyl)butanamide
• IUPAC Traditional name: 2-bromo-N-(3-chloro-4-methoxyphenyl)butanamide
• Synonyms: 2-Bromo-N-(3-chloro-4-methoxyphenyl)butanamide

Database IDs

• MDL Number: MFCD12027312
• PubChem SID: 160998902
• PubChem CID: 25219728

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.471455
• Log P: 3.4714553
• Molar Refractivity: 68.9436 cm^3
• Polarizability: 26.123692 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.720227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4714553

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false