N-[4-cyano-3-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 6614
• Molecular Formular: C10H7F3N2O
• Molecular Mass: 228.1705896
• Monoisotopic Mass: 228.05104751
• SMILES: c1c(c(cc(c1)NC(=O)C)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1ccc(cc1C(F)(F)F)NC(=O)C
• InChI: InChI=1S/C10H7F3N2O/c1-6(16)15-8-3-2-7(5-14)9(4-8)10(11,12)13/h2-4H,1H3,(H,15,16)
• InChIKey: FHKLGEQKLMMVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-cyano-3-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-cyano-3-(trifluoromethyl)phenyl]acetamide
• Synonyms: 4-Cyano-3-(trifluoromethyl)acetanilide; 4-Acetamido-2-(trifluoromethyl)benzonitrile; 5-Acetamido-2-cyanobenzotrifluoride; 4'-Cyano-3'-(trifluoromethyl)acetanilide 98%

Database IDs

• CAS Number: 97760-99-1
• MDL Number: MFCD00052360
• PubChem SID: 160969921
• PubChem CID: 2736741

CALCULATED PROPERTIES

• Acid pKa: 13.885421
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9449009
• LogD (pH = 7.4): 1.9449008
• Log P: 1.9449009
• Molar Refractivity: 52.6163 cm^3
• Polarizability: 18.299856 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-173°C

Safety Information

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

Product Information

• Purity: 98%