2-bromo-N-[(2-fluorophenyl)methyl]-3-methylbutanamide

• ChemBase ID: 254259
• Molecular Formular: C12H15BrFNO
• Molecular Mass: 288.1560032
• Monoisotopic Mass: 287.03210433
• SMILES: C(=O)(NCc1c(F)cccc1)C(Br)C(C)C
• Canonical SMILES: CC(C(C(=O)NCc1ccccc1F)Br)C
• InChI: InChI=1S/C12H15BrFNO/c1-8(2)11(13)12(16)15-7-9-5-3-4-6-10(9)14/h3-6,8,11H,7H2,1-2H3,(H,15,16)
• InChIKey: GTHBCOVKMPAFBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09932641
• PubChem SID: 164310169
• PubChem CID: 24694178

CALCULATED PROPERTIES

• Acid pKa: 12.356262
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2396612
• LogD (pH = 7.4): 3.2396572
• Log P: 3.2396612
• Molar Refractivity: 65.4178 cm^3
• Polarizability: 25.022669 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 3.303

Product Information

• Purity: 95%