2-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide

• ChemBase ID: 256668
• Molecular Formular: C12H13BrF3NO
• Molecular Mass: 324.1369296
• Monoisotopic Mass: 323.0132607
• SMILES: C(c1c(NC(=O)C(Br)C(C)C)cccc1)(F)(F)F
• Canonical SMILES: CC(C(C(=O)Nc1ccccc1C(F)(F)F)Br)C
• InChI: InChI=1S/C12H13BrF3NO/c1-7(2)10(13)11(18)17-9-6-4-3-5-8(9)12(14,15)16/h3-7,10H,1-2H3,(H,17,18)
• InChIKey: WPRMQAGAUOGBHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
• IUPAC Traditional name: 2-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
• Synonyms: 2-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide

Database IDs

• MDL Number: MFCD09803124
• PubChem SID: 164312578
• PubChem CID: 20113217

CALCULATED PROPERTIES

• Acid pKa: 12.323542
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2679033
• LogD (pH = 7.4): 4.267898
• Log P: 4.2679033
• Molar Refractivity: 68.1209 cm^3
• Polarizability: 24.812866 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 3.255

Product Information

• Purity: 95%