4-amino-1,1,1-trifluorobut-3-en-2-one

• ChemBase ID: 95240
• Molecular Formular: C4H4F3NO
• Molecular Mass: 139.0758696
• Monoisotopic Mass: 139.02449841
• SMILES: O=C(/C=C/N)C(F)(F)F
• Canonical SMILES: N/C=C/C(=O)C(F)(F)F
• InChI: InChI=1S/C4H4F3NO/c5-4(6,7)3(9)1-2-8/h1-2H,8H2
• InChIKey: DHJDPIHFALRNER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1,1,1-trifluorobut-3-en-2-one; (3E)-4-amino-1,1,1-trifluorobut-3-en-2-one
• IUPAC Traditional name: 4-amino-1,1,1-trifluorobut-3-en-2-one; (3E)-4-amino-1,1,1-trifluorobut-3-en-2-one
• Synonyms: 4-Amino-2-oxo-1,1,1-trifluorobut-3-ene; 4-Amino-1,1,1-trifluorobut-3-en-2-one

Database IDs

• CAS Number: 184848-89-3
• MDL Number: MFCD09998090
• PubChem SID: 162081890
• PubChem CID: 5709092

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.76730806
• LogD (pH = 7.4): 0.76730806
• Log P: 0.76730806
• Molar Refractivity: 25.4879 cm^3
• Polarizability: 8.817989 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Light Sensitive

Product Information

• Purity: 95+%