2-[[[3-(Trifluoromethyl)phenyl]methyl]sulfonyl]acetonitrile

C₁₀H₈F₃NO₂SCAS 175276-81-0263.23 g/mol

Open in Covalent MOL file

Alkyl halide Nitrile Sulfone

Properties

Molecular formula: C₁₀H₈F₃NO₂S
Molar mass: 263.23 g/mol
Exact mass: 263.0228 Da
logP: 2.14Crippen estimate
Polar surface area: 57.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Identifiers

CAS number

175276-81-0

SMILES

N#CCS(=O)(=O)Cc1cccc(C(F)(F)F)c1

InChIKey

MXAFRLGCENSSSL-UHFFFAOYSA-N

InChI

InChI=1S/C10H8F3NO2S/c11-10(12,13)9-3-1-2-8(6-9)7-17(15,16)5-4-14/h1-3,6H,5,7H2

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Names and synonyms

4 names

Acetonitrile, 2-[[[3-(trifluoromethyl)phenyl]methyl]sulfonyl]-
Acetonitrile, [[[3-(trifluoromethyl)phenyl]methyl]sulfonyl]-
[[3-(Trifluoromethyl)benzyl]sulfonyl]acetonitrile
2-((3-(Trifluoromethyl)benzyl)sulfonyl)acetonitrile

Work with 2-[[[3-(Trifluoromethyl)phenyl]methyl]sulfonyl]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

[3-(Trifluoromethyl)phenyl]acetonitrile2338-76-360 % similar 2-[[[3-(Trifluoromethyl)phenyl]methyl]sulfonyl]ethanethioamide175276-83-257 % similar 2-[[(4-Fluorophenyl)methyl]sulfonyl]acetonitrile175276-84-351 % similar 3-(Trifluoromethyl)benzenepropanal21172-41-847 % similar 3-(Trifluoromethyl)benzylamine2740-83-245 % similar 3-(Trifluoromethyl)benzenemethanol349-75-745 % similar 3-(Trifluoromethyl)benzyl bromide402-23-345 % similar 3-(Trifluoromethyl)benzyl chloride705-29-345 % similar

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

Elsewhere

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