N-[2-(trifluoromethoxy)phenyl]acetamide

• ChemBase ID: 9875
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: c1ccc(c(c1)NC(=O)C)OC(F)(F)F
• Canonical SMILES: CC(=O)Nc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-6(14)13-7-4-2-3-5-8(7)15-9(10,11)12/h2-5H,1H3,(H,13,14)
• InChIKey: KZBHIVIJYKKLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(trifluoromethoxy)phenyl]acetamide
• IUPAC Traditional name: N-[2-(trifluoromethoxy)phenyl]acetamide
• Synonyms: 2'-(Trifluoromethoxy)acetanilide; N-[2-(Trifluoromethoxy)phenyl]acetamide; 2'-(Trifluoromethoxy)acetanilide 97%; N1-[2-(trifluoromethoxy)phenyl]acetamide

Database IDs

• CAS Number: 3832-55-1
• MDL Number: MFCD00204176
• PubChem SID: 160973182
• PubChem CID: 600772

CALCULATED PROPERTIES

• Acid pKa: 12.410922
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6420677
• LogD (pH = 7.4): 2.6420639
• Log P: 2.6420677
• Molar Refractivity: 43.9913 cm^3
• Polarizability: 17.22085 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: 97%