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

• ChemBase ID: 6612
• Molecular Formular: C10H7F3N2O2
• Molecular Mass: 244.1699896
• Monoisotopic Mass: 244.04596213
• SMILES: c1cc(cc(c1NC(=O)C)OC(F)(F)F)C#N
• Canonical SMILES: N#Cc1ccc(c(c1)OC(F)(F)F)NC(=O)C
• InChI: InChI=1S/C10H7F3N2O2/c1-6(16)15-8-3-2-7(5-14)4-9(8)17-10(11,12)13/h2-4H,1H3,(H,15,16)
• InChIKey: RHBNAXXJVYFEEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-cyano-2-(trifluoromethoxy)phenyl]acetamide
• IUPAC Traditional name: N-[4-cyano-2-(trifluoromethoxy)phenyl]acetamide
• Synonyms: 4-Cyano-2-(trifluoromethoxy)acetanilide; 4'-Cyano-2'-(trifluoromethoxy)acetanilide 97%; N1-[4-cyano-2-(trifluoromethoxy)phenyl]acetamide

Database IDs

• CAS Number: 175278-19-0
• MDL Number: MFCD00204174
• PubChem SID: 160969919
• PubChem CID: 2736739

CALCULATED PROPERTIES

• Acid pKa: 12.276031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.498164
• LogD (pH = 7.4): 2.4981585
• Log P: 2.498164
• Molar Refractivity: 49.7129 cm^3
• Polarizability: 19.093294 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C

Safety Information

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

Product Information

• Purity: 95%; 97%