2-bromo-N-(2-fluorophenyl)-3-methylbutanamide

• ChemBase ID: 254250
• Molecular Formular: C11H13BrFNO
• Molecular Mass: 274.1294232
• Monoisotopic Mass: 273.01645426
• SMILES: C(=O)(Nc1c(F)cccc1)C(Br)C(C)C
• Canonical SMILES: CC(C(C(=O)Nc1ccccc1F)Br)C
• InChI: InChI=1S/C11H13BrFNO/c1-7(2)10(12)11(15)14-9-6-4-3-5-8(9)13/h3-7,10H,1-2H3,(H,14,15)
• InChIKey: YQQTWZCTTQOPDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2-fluorophenyl)-3-methylbutanamide
• IUPAC Traditional name: 2-bromo-N-(2-fluorophenyl)-3-methylbutanamide
• Synonyms: 2-bromo-N-(2-fluorophenyl)-3-methylbutanamide

Database IDs

• MDL Number: MFCD09938064
• PubChem SID: 164310160
• PubChem CID: 24699169

CALCULATED PROPERTIES

• Acid pKa: 11.564074
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5327563
• LogD (pH = 7.4): 3.5327284
• Log P: 3.5327566
• Molar Refractivity: 62.3636 cm^3
• Polarizability: 23.206009 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 3.172

Product Information

• Purity: 95%