chempirical

1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic acid

C11H8F2O4CAS 862574-88-7242.18 g/mol

Open in Covalent MOL file
OOHOFFO
AcetalAlkyl halideCarboxylic acidEther

Properties

Molecular formula
C11H8F2O4
Molar mass
242.18 g/mol
Exact mass
242.0391 Da
logP
2.12Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
862574-88-7
SMILES
O=C(O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey
IELWGOUPQRHXLS-UHFFFAOYSA-N
InChI
InChI=1S/C11H8F2O4/c12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15/h1-2,5H,3-4H2,(H,14,15)

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Names and synonyms

5 names
  • Cyclopropanecarboxylic acid, 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-
  • 1-(2,2-Difluorobenzodioxol-5-yl)cyclopropanecarboxylic acid
  • 1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxylic acid
  • 1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
  • 1-(2,2-Difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid

Work with 1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,2-Difluoro-1,3-benzodioxole-5-carboxylic acid656-46-252 % similar 1-(4-Chlorophenyl)cyclopropanecarboxylic acid72934-37-349 % similar 1-Phenylcyclopropanecarboxylic acid6120-95-249 % similar 1-(4-Methoxyphenyl)cyclopropanecarboxylic acid16728-01-148 % similar 2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride127163-51-345 % similar Lumacaftor936727-05-844 % similar 2,2-Difluorobenzodioxole-5-carboxylic acid methyl ester773873-95-343 % similar 1-(4-Chlorophenyl)cyclobutanecarboxylic acid50921-39-643 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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