2-bromo-N-(4-fluorophenyl)-3-methylbutanamide

• ChemBase ID: 252200
• Molecular Formular: C11H13BrFNO
• Molecular Mass: 274.1294232
• Monoisotopic Mass: 273.01645426
• SMILES: C(=O)(Nc1ccc(F)cc1)C(Br)C(C)C
• Canonical SMILES: BrC(C(=O)Nc1ccc(cc1)F)C(C)C
• InChI: InChI=1S/C11H13BrFNO/c1-7(2)10(12)11(15)14-9-5-3-8(13)4-6-9/h3-7,10H,1-2H3,(H,14,15)
• InChIKey: YWWCPOGUFSNUKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(4-fluorophenyl)-3-methylbutanamide
• IUPAC Traditional name: 2-bromo-N-(4-fluorophenyl)-3-methylbutanamide
• Synonyms: 2-bromo-N-(4-fluorophenyl)-3-methylbutanamide

Database IDs

• MDL Number: MFCD08444228
• PubChem SID: 164308110
• PubChem CID: 16227122

CALCULATED PROPERTIES

• Acid pKa: 13.737039
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5327566
• LogD (pH = 7.4): 3.5327566
• Log P: 3.5327566
• Molar Refractivity: 62.3636 cm^3
• Polarizability: 23.20511 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.772

Product Information

• Purity: 95%