N-benzyl-2,2,2-trifluoroacetamide

• ChemBase ID: 161915
• Molecular Formular: C9H8F3NO
• Molecular Mass: 203.1611296
• Monoisotopic Mass: 203.05579854
• SMILES: c1cccc(c1)CNC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)NCc1ccccc1
• InChI: InChI=1S/C9H8F3NO/c10-9(11,12)8(14)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
• InChIKey: DEXVYKWXVWAYGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-benzyl-2,2,2-trifluoroacetamide
• Synonyms: 2,2,2-Trifluoro-N-(phenylmethyl)acetamide; N-Benzyl-2,2,2-trifluoro-acetamide; NSC 24676; N-Benzyltrifluoroacetamide

Database IDs

• CAS Number: 7387-69-1
• PubChem SID: 162256050
• PubChem CID: 230121

CALCULATED PROPERTIES

• Acid pKa: 5.7824874
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8929329
• LogD (pH = 7.4): 1.1802362
• Log P: 2.0501895
• Molar Refractivity: 44.9854 cm^3
• Polarizability: 16.451347 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid