2,2-Difluoro-1,3-benzodioxole-5-acetonitrile

C₉H₅F₂NO₂CAS 68119-31-3197.14 g/mol

Open in Covalent MOL file

Acetal Alkyl halide Ether Nitrile

Properties

Molecular formula: C₉H₅F₂NO₂
Molar mass: 197.14 g/mol
Exact mass: 197.0288 Da
logP: 2.07Crippen estimate
Polar surface area: 42.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Identifiers

CAS number

68119-31-3

SMILES

N#CCc1ccc2c(c1)OC(F)(F)O2

InChIKey

OGDSGFSPCQGELG-UHFFFAOYSA-N

InChI

InChI=1S/C9H5F2NO2/c10-9(11)13-7-2-1-6(3-4-12)5-8(7)14-9/h1-2,5H,3H2

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Names and synonyms

6 names

1,3-Benzodioxole-5-acetonitrile, 2,2-difluoro-
(2,2-Difluorobenzodioxol-5-yl)acetonitrile
(2,2-Difluoro-1,3-benzodioxol-5-yl)acetonitrile
2-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)acetonitrile
2-(2,2-Difluoro-2H-1,3-benzodioxol-5-yl)acetonitrile
2-(2,2-Difluoro-1,3-benzodioxol-5-yl)acetonitrile

Work with 2,2-Difluoro-1,3-benzodioxole-5-acetonitrile

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

1,3-Benzodioxole-5-acetonitrile4439-02-556 % similar 3,4-Dimethoxybenzeneacetonitrile93-17-454 % similar 2,2-Difluoro-1,3-benzodioxole1583-59-152 % similar 3,4-Diethoxybenzeneacetonitrile27472-21-551 % similar 2-(3-(Trifluoromethoxy)phenyl)acetonitrile108307-56-849 % similar 2,2,5-Trifluoro-1,3-benzodioxole656-43-947 % similar 4-Fluoro-3-(trifluoromethyl)benzeneacetonitrile220239-65-646 % similar 4-(Trifluoromethyl)benzeneacetonitrile2338-75-246 % similar

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

Same formula

4,6-Difluoro-1H-indole-2-carboxylic acid247564-66-5

Elsewhere

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