2-bromo-N-[2-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 35689
• Molecular Formular: C10H9BrF3NO
• Molecular Mass: 296.0837696
• Monoisotopic Mass: 294.98196057
• SMILES: C(c1c(NC(=O)C(Br)C)cccc1)(F)(F)F
• Canonical SMILES: O=C(C(Br)C)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H9BrF3NO/c1-6(11)9(16)15-8-5-3-2-4-7(8)10(12,13)14/h2-6H,1H3,(H,15,16)
• InChIKey: XIWMZTOAUKQLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[2-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 2-bromo-N-[2-(trifluoromethyl)phenyl]propanamide
• Synonyms: 2-Bromo-N-[2-(trifluoromethyl)phenyl]propanamide

Database IDs

• MDL Number: MFCD01615481
• PubChem SID: 160998996
• PubChem CID: 12546835

CALCULATED PROPERTIES

• Acid pKa: 12.340705
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3804078
• LogD (pH = 7.4): 3.3804033
• Log P: 3.380408
• Molar Refractivity: 59.1253 cm^3
• Polarizability: 21.259588 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false