N-[4-(trifluoromethoxy)phenyl]acetamide

• ChemBase ID: 9876
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: C(Oc1ccc(NC(=O)C)cc1)(F)(F)F
• Canonical SMILES: CC(=O)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-6(14)13-7-2-4-8(5-3-7)15-9(10,11)12/h2-5H,1H3,(H,13,14)
• InChIKey: QQRLAETWHFRNQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(trifluoromethoxy)phenyl]acetamide
• IUPAC Traditional name: 4-OCF3 acetanilide
• Synonyms: 4'-(Trifluoromethoxy)acetanilide 97%; 4'-(Trifluoromethoxy)acetanilide; N1-[4-(trifluoromethoxy)phenyl]acetamide; 4′-(Trifluoromethoxy)acetanilide; 4′-(三氟甲氧基)乙酰苯胺

Database IDs

• CAS Number: 1737-06-0
• MDL Number: MFCD00075293
• PubChem SID: 160973183
• PubChem CID: 74437

CALCULATED PROPERTIES

• Acid pKa: 14.682366
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6420677
• LogD (pH = 7.4): 2.6420677
• Log P: 2.6420677
• Molar Refractivity: 43.9913 cm^3
• Polarizability: 17.219082 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 99%
• Empirical Formula (Hill Notation): C9H8F3NO2