(2Z)-1-(2H-1,3-benzodioxol-5-yl)-4,4-difluoro-3-hydroxybut-2-en-1-one

• ChemBase ID: 125035
• Molecular Formular: C11H8F2O4
• Molecular Mass: 242.1756264
• Monoisotopic Mass: 242.03906518
• SMILES: C(=C(\C(F)F)/O)/C(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O/C(=C\C(=O)c1ccc2c(c1)OCO2)/C(F)F
• InChI: InChI=1S/C11H8F2O4/c12-11(13)8(15)4-7(14)6-1-2-9-10(3-6)17-5-16-9/h1-4,11,15H,5H2/b8-4-
• InChIKey: ROJXWCGRNGQAFA-YWEYNIOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-1-(2H-1,3-benzodioxol-5-yl)-4,4-difluoro-3-hydroxybut-2-en-1-one
• IUPAC Traditional name: (2Z)-1-(2H-1,3-benzodioxol-5-yl)-4,4-difluoro-3-hydroxybut-2-en-1-one
• Synonyms: (Z)-1-(benzo[d][1,3]dioxol-5-yl)-4,4-difluoro-3-hydroxybut-2-en-1-one

Database IDs

• PubChem SID: 162219388
• PubChem CID: 7147450

CALCULATED PROPERTIES

• Acid pKa: 5.085639
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9463474
• LogD (pH = 7.4): -0.7888923
• Log P: 1.5018744
• Molar Refractivity: 54.484 cm^3
• Polarizability: 20.263704 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true