4,4,4-trifluorobut-2-enamide

• ChemBase ID: 8210
• Molecular Formular: C4H4F3NO
• Molecular Mass: 139.0758696
• Monoisotopic Mass: 139.02449841
• SMILES: O=C(/C=C/C(F)(F)F)N
• Canonical SMILES: NC(=O)/C=C/C(F)(F)F
• InChI: InChI=1S/C4H4F3NO/c5-4(6,7)2-1-3(8)9/h1-2H,(H2,8,9)/b2-1+
• InChIKey: UUJWVXVMQOGZID-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluorobut-2-enamide; (2E)-4,4,4-trifluorobut-2-enamide
• IUPAC Traditional name: 4,4,4-trifluorobut-2-enamide; (2E)-4,4,4-trifluorobut-2-enamide
• Synonyms: 4,4,4-Trifluorocrotonamide 95%; 4,4,4-Trifluorocrotonamide

Database IDs

• CAS Number: 590-76-1
• MDL Number: MFCD00190644
• PubChem SID: 160971517
• PubChem CID: 5708781

CALCULATED PROPERTIES

• Acid pKa: 12.514038
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.4770601
• LogD (pH = 7.4): 0.47706965
• Log P: 0.47706676
• Molar Refractivity: 25.7196 cm^3
• Polarizability: 8.817166 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-150°C

Safety Information

• Storage Warning: Irritant; IRRITANT, MOISTURE SENSITIVE
• TSCA Listed: false

Product Information

• Purity: 95+%