N-[2-bromo-4-(trifluoromethoxy)phenyl]acetamide

• ChemBase ID: 97844
• Molecular Formular: C9H7BrF3NO2
• Molecular Mass: 298.0565896
• Monoisotopic Mass: 296.96122513
• SMILES: O=C(Nc1ccc(cc1Br)OC(F)(F)F)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1Br)OC(F)(F)F
• InChI: InChI=1S/C9H7BrF3NO2/c1-5(15)14-8-3-2-6(4-7(8)10)16-9(11,12)13/h2-4H,1H3,(H,14,15)
• InChIKey: ZTFDDTDGNZYFAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-bromo-4-(trifluoromethoxy)phenyl]acetamide
• IUPAC Traditional name: N-[2-bromo-4-(trifluoromethoxy)phenyl]acetamide
• Synonyms: N-[2-Bromo-4-(trifluoromethoxy)phenyl]acetamide; 4-Acetamido-3-bromo-alpha,alpha,alpha-trifluoroanisole; 2'-Bromo-4'-(trifluoromethoxy)acetanilide

Database IDs

• PubChem SID: 162104991
• PubChem CID: 2740616

CALCULATED PROPERTIES

• Acid pKa: 13.280191
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4108205
• LogD (pH = 7.4): 3.4108198
• Log P: 3.4108205
• Molar Refractivity: 51.6141 cm^3
• Polarizability: 20.387959 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127°C

Safety Information

• Storage Warning: Toxic/Harmful