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

• ChemBase ID: 42525
• Molecular Formular: C10H7F3N2O
• Molecular Mass: 228.1705896
• Monoisotopic Mass: 228.05104751
• SMILES: c1(cc(NC(=O)CC#N)ccc1)C(F)(F)F
• Canonical SMILES: N#CCC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O/c11-10(12,13)7-2-1-3-8(6-7)15-9(16)4-5-14/h1-3,6H,4H2,(H,15,16)
• InChIKey: HYPXSLNQQNLJDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-cyano-N-[3-(trifluoromethyl)phenyl]acetamide
• Synonyms: 2-Cyano-N-[3-(trifluoromethyl)phenyl]acetamide; 2-Cyano-3'-(trifluoromethyl)acetanilide 97%

Database IDs

• CAS Number: 1960-77-6
• MDL Number: MFCD00117941
• PubChem SID: 162047288
• PubChem CID: 359806

CALCULATED PROPERTIES

• Acid pKa: 9.052029
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0388603
• LogD (pH = 7.4): 2.0294201
• Log P: 2.038982
• Molar Refractivity: 52.2181 cm^3
• Polarizability: 18.171854 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145 °C; 143-145°C
• Hydrophobicity(logP): 1.767

Safety Information

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

Product Information

• Purity: >95%; null%