(3E)-3-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one

• ChemBase ID: 255844
• Molecular Formular: C6H6BrF3O2
• Molecular Mass: 247.0098496
• Monoisotopic Mass: 245.95032609
• SMILES: C(=O)(C(F)(F)F)/C(=C\OCC)/Br
• Canonical SMILES: CCO/C=C(\C(=O)C(F)(F)F)/Br
• InChI: InChI=1S/C6H6BrF3O2/c1-2-12-3-4(7)5(11)6(8,9)10/h3H,2H2,1H3/b4-3+
• InChIKey: ONAMOZNIUGKDIK-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
• IUPAC Traditional name: (3E)-3-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
• Synonyms: (3Z)-3-bromo-4-ethoxy-1,1,1-trifluorobut-3-en-2-one

Database IDs

• MDL Number: MFCD06660659
• PubChem SID: 164311754
• PubChem CID: 19844379

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4277847
• LogD (pH = 7.4): 2.4277847
• Log P: 2.4277847
• Molar Refractivity: 40.9395 cm^3
• Polarizability: 15.122809 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.778

Product Information

• Purity: 95%