N-[3-bromo-4-(trifluoromethoxy)phenyl]acetamide

• ChemBase ID: 98874
• Molecular Formular: C9H7BrF3NO2
• Molecular Mass: 298.0565896
• Monoisotopic Mass: 296.96122513
• SMILES: N(c1cc(c(cc1)OC(F)(F)F)Br)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)Br)OC(F)(F)F
• InChI: InChI=1S/C9H7BrF3NO2/c1-5(15)14-6-2-3-8(7(10)4-6)16-9(11,12)13/h2-4H,1H3,(H,14,15)
• InChIKey: RHHGKDDKXSSPOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-bromo-4-(trifluoromethoxy)phenyl]acetamide
• IUPAC Traditional name: N-[3-bromo-4-(trifluoromethoxy)phenyl]acetamide
• Synonyms: 4-Acetamido-2-bromo-alpha,alpha,alpha-trifluoroanisole; N-[3-Bromo-4-(trifluoromethoxy)phenyl]acetamide; 3'-Bromo-4'-(trifluoromethoxy)acetanilide 99%

Database IDs

• MDL Number: MFCD13176598
• PubChem SID: 162085217
• PubChem CID: 45933723

CALCULATED PROPERTIES

• Acid pKa: 14.395165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4108205
• LogD (pH = 7.4): 3.4108202
• Log P: 3.4108205
• Molar Refractivity: 51.6141 cm^3
• Polarizability: 20.390182 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-87°C

Safety Information

• Storage Warning: Irritant