(3Z)-5-bromo-1,1,1-trifluoro-4-methoxypent-3-en-2-one

• ChemBase ID: 232984
• Molecular Formular: C6H6BrF3O2
• Molecular Mass: 247.0098496
• Monoisotopic Mass: 245.95032609
• SMILES: C(C(=O)/C=C(\OC)/CBr)(F)(F)F
• Canonical SMILES: CO/C(=C\C(=O)C(F)(F)F)/CBr
• InChI: InChI=1S/C6H6BrF3O2/c1-12-4(3-7)2-5(11)6(8,9)10/h2H,3H2,1H3/b4-2-
• InChIKey: LSVYBZXUIJPUGY-RQOWECAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-5-bromo-1,1,1-trifluoro-4-methoxypent-3-en-2-one
• IUPAC Traditional name: (3Z)-5-bromo-1,1,1-trifluoro-4-methoxypent-3-en-2-one
• Synonyms: (3Z)-5-bromo-1,1,1-trifluoro-4-methoxypent-3-en-2-one

Database IDs

• MDL Number: MFCD06654958
• PubChem SID: 164288894
• PubChem CID: 6285572

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0828328
• LogD (pH = 7.4): 2.0828328
• Log P: 2.0828328
• Molar Refractivity: 41.9789 cm^3
• Polarizability: 15.106591 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.168

Product Information

• Purity: 95%