2,2,2-trifluoro-N-phenylacetamide

• ChemBase ID: 42307
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• SMILES: c1ccc(cc1)NC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)Nc1ccccc1
• InChI: InChI=1S/C8H6F3NO/c9-8(10,11)7(13)12-6-4-2-1-3-5-6/h1-5H,(H,12,13)
• InChIKey: SAPQIENQEZURNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-phenylacetamide
• IUPAC Traditional name: trifluoroacetanilide
• Synonyms: 2,2,2-Trifluoro-N-phenylacetamide

Database IDs

• CAS Number: 404-24-0
• MDL Number: MFCD00196027
• PubChem SID: 162047070
• PubChem CID: 67881

CALCULATED PROPERTIES

• Acid pKa: 10.788188
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3432827
• LogD (pH = 7.4): 2.343116
• Log P: 2.3432848
• Molar Refractivity: 41.9312 cm^3
• Polarizability: 14.655283 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91 °C; 89-91°C

Safety Information

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

Product Information

• Purity: >95%; 95+%