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

• ChemBase ID: 254243
• Molecular Formular: C12H13BrF3NO
• Molecular Mass: 324.1369296
• Monoisotopic Mass: 323.0132607
• SMILES: C(=O)(Nc1cc(C(F)(F)F)ccc1)C(Br)C(C)C
• Canonical SMILES: CC(C(C(=O)Nc1cccc(c1)C(F)(F)F)Br)C
• InChI: InChI=1S/C12H13BrF3NO/c1-7(2)10(13)11(18)17-9-5-3-4-8(6-9)12(14,15)16/h3-7,10H,1-2H3,(H,17,18)
• InChIKey: JVTVKJUQXSWMPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00766873
• PubChem SID: 164310153
• PubChem CID: 5078656

CALCULATED PROPERTIES

• Acid pKa: 13.287431
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2679033
• LogD (pH = 7.4): 4.267903
• Log P: 4.2679033
• Molar Refractivity: 68.1209 cm^3
• Polarizability: 24.812197 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.705

Product Information

• Purity: 95%