3-Bromo-2,6-bis(2,2,2-trifluoroethoxy)benzonitrile

C₁₁H₆BrF₆NO₂CAS 175204-13-4378.07 g/mol

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Alkyl halide Aryl halide Ether Nitrile

Properties

Molecular formula: C₁₁H₆BrF₆NO₂
Molar mass: 378.07 g/mol
Exact mass: 376.9486 Da
logP: 4.20Crippen estimate
Polar surface area: 42.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

175204-13-4

SMILES

C1=CC(=C(C(=C1OCC(F)(F)F)C#N)OCC(F)(F)F)Br

InChIKey

LMWGWGQYRSNKJZ-UHFFFAOYSA-N

InChI

InChI=1S/C11H6BrF6NO2/c12-7-1-2-8(20-4-10(13,14)15)6(3-19)9(7)21-5-11(16,17)18/h1-2H,4-5H2

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Names and synonyms

1 names

2,6-Bis(2,2,2-trifluoroethoxy)-3-bromobenzonitrile

Work with 3-Bromo-2,6-bis(2,2,2-trifluoroethoxy)benzonitrile

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

2,6-Bis(2,2,2-trifluoroethoxy)benzonitrile93624-57-862 % similar 2-Fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile119584-74-655 % similar 2-Ethoxy-6-(2,2,2-trifluoroethoxy)benzonitrile175204-04-353 % similar 2-(2,2,2-Trifluoroethoxy)pyridine-3-carbonitrile175277-89-139 % similar 2-[2-(2,2,2-Trifluoroethoxy)phenoxy]ethyl methanesulfonate160969-03-937 % similar 1,4-Bis(2,2,2-trifluoroethoxy)benzene66300-61-636 % similar 2-Bromo-6-fluorobenzonitrile79544-27-734 % similar 2-Bromo-5-(trifluoromethyl)benzonitrile1483-55-234 % similar

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

Elsewhere

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