2-cyano-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase ID: 43658
• Molecular Formular: C11H9F3N2O
• Molecular Mass: 242.1971696
• Monoisotopic Mass: 242.06669758
• SMILES: c1c(ccc(c1)CNC(=O)CC#N)C(F)(F)F
• Canonical SMILES: N#CCC(=O)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2O/c12-11(13,14)9-3-1-8(2-4-9)7-16-10(17)5-6-15/h1-4H,5,7H2,(H,16,17)
• InChIKey: SPCRNPZHLOULGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-cyano-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• Synonyms: 2-Cyano-N-[4-(trifluoromethyl)benzyl]acetamide

Database IDs

• CAS Number: 566926-08-7
• MDL Number: MFCD08689696
• PubChem SID: 162048421
• PubChem CID: 18526133

CALCULATED PROPERTIES

• Acid pKa: 7.705644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.743448
• LogD (pH = 7.4): 1.5913416
• Log P: 1.7458867
• Molar Refractivity: 55.2723 cm^3
• Polarizability: 19.972887 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127 °C; 125-127°C

Safety Information

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

Product Information

• Purity: >95%