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

• ChemBase ID: 815959
• Molecular Formular: C6H7F3O2
• Molecular Mass: 168.1137896
• Monoisotopic Mass: 168.03981412
• SMILES: C(C(=O)C=COCC)(F)(F)F
• Canonical SMILES: CCOC=CC(=O)C(F)(F)F
• InChI: InChI=1S/C6H7F3O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3
• InChIKey: YKYIFUROKBDHCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-1,1,1-trifluorobut-3-en-2-one
• IUPAC Traditional name: 4-ethoxy-1,1,1-trifluorobut-3-en-2-one
• Synonyms: 4-ETHOXY-1,1,1-TRIFLUORO-3-BUTEN-2-ONE

Database IDs

• CAS Number: 17129-06-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8741243
• LogD (pH = 7.4): 1.8741243
• Log P: 1.8741243
• Molar Refractivity: 33.3302 cm^3
• Polarizability: 11.940268 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%