chempirical

1-(Bromomethyl)-2-methyl-3-(trifluoromethyl)benzene

C9H8BrF3CAS 261952-16-3253.06 g/mol

Open in Covalent MOL file
BrFFF
Alkyl halide

Properties

Molecular formula
C9H8BrF3
Molar mass
253.06 g/mol
Exact mass
251.9761 Da
logP
3.91Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
1

Identifiers

CAS number
261952-16-3
SMILES
Cc1c(CBr)cccc1C(F)(F)F
InChIKey
YSABBOPLIUMXKY-UHFFFAOYSA-N
InChI
InChI=1S/C9H8BrF3/c1-6-7(5-10)3-2-4-8(6)9(11,12)13/h2-4H,5H2,1H3

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Names and synonyms

2 names
  • Benzene, 1-(bromomethyl)-2-methyl-3-(trifluoromethyl)-
  • 2-Methyl-3-trifluoromethylbenzyl bromide

Work with 1-(Bromomethyl)-2-methyl-3-(trifluoromethyl)benzene

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-Trifluoromethylbenzyl bromide395-44-865 % similar 1-(Bromomethyl)-2-fluoro-3-(trifluoromethyl)benzene184970-25-062 % similar 2-Methyl-3-(trifluoromethyl)aniline54396-44-055 % similar 2-(Bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene239087-08-249 % similar 2-(Bromomethyl)-4-chloro-1-(trifluoromethyl)benzene261763-24-047 % similar 2-(Bromomethyl)-1,4-bis(trifluoromethyl)benzene302911-98-446 % similar 2-Methyl-3-(trifluoromethyl)benzoic acid62089-35-444 % similar 2-Methyl-1-nitro-3-(trifluoromethyl)benzene6656-49-144 % similar

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

Elsewhere

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