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

C10H8F3NO2SCAS 175276-81-0263.23 g/mol

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Alkyl halideNitrileSulfone

Properties

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

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, P501

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • 2-[[[3-(Trifluoromethyl)phenyl]methyl]sulfonyl]acetonitrile
  • 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 4-Fluorobenzylsulfonylacetonitrile175276-84-351 % similar 3-(Trifluoromethyl)benzoylacetonitrile27328-86-549 % similar 3,3'-Bis(trifluoromethyl)diphenylmethane86845-35-449 % similar 3-(Trifluoromethyl)benzenepropanal21172-41-847 % similar 3-(Trifluoromethyl)phenoxyacetonitrile2145-31-546 % similar 3-(Trifluoromethyl)benzyl mercaptan25697-55-645 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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