2,2,2-trifluoro-N,N-dimethylacetamide

• ChemBase ID: 13672
• Molecular Formular: C4H6F3NO
• Molecular Mass: 141.0917496
• Monoisotopic Mass: 141.04014848
• SMILES: O=C(C(F)(F)F)N(C)C
• Canonical SMILES: CN(C(=O)C(F)(F)F)C
• InChI: InChI=1S/C4H6F3NO/c1-8(2)3(9)4(5,6)7/h1-2H3
• InChIKey: WXBWKMLIVXELSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N,N-dimethylacetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N,N-dimethylacetamide
• Synonyms: N,N-Dimethyltrifluoroacetamide

Database IDs

• CAS Number: 1547-87-1
• MDL Number: MFCD00043555
• PubChem SID: 160976979
• PubChem CID: 350491

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.54939246
• LogD (pH = 7.4): 0.54939246
• Log P: 0.54939246
• Molar Refractivity: 25.2695 cm^3
• Polarizability: 9.077329 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132-134°C; 135-136°C
• Density: 1.2; 1.230

Safety Information

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

Product Information

• Purity: 99%