chempirical

2-Bromo-1-methyl-4-(trifluoromethyl)benzene

C8H6BrF3CAS 66417-30-9239.04 g/mol

Open in Covalent MOL file
FFFBr
Alkyl halideAryl halide

Properties

Molecular formula
C8H6BrF3
Molar mass
239.04 g/mol
Exact mass
237.9605 Da
logP
3.78Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Identifiers

CAS number
66417-30-9
SMILES
Cc1ccc(C(F)(F)F)cc1Br
InChIKey
TWWUWLMGYSLODU-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrF3/c1-5-2-3-6(4-7(5)9)8(10,11)12/h2-4H,1H3

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Names and synonyms

4 names
  • Benzene, 2-bromo-1-methyl-4-(trifluoromethyl)-
  • 3-Bromo-4-methylbenzotrifluoride
  • 2-Bromo-1-methyl-4-trifluoromethylbenzene
  • 1-Bromo-2-methyl-5-trifluoromethylbenzene

Work with 2-Bromo-1-methyl-4-(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

3-Bromo-4-chlorobenzotrifluoride454-78-456 % similar 2-Bromo-4-trifluoromethylaniline57946-63-156 % similar 1-Bromo-2,4-bis(trifluoromethyl)benzene327-75-355 % similar 2-Bromo-4-fluorotoluene1422-53-352 % similar 2-Bromo-5-trifluoromethylaniline454-79-552 % similar 2-Bromo-4-(trifluoromethyl)benzonitrile35764-15-951 % similar 2-Bromo-4-(trifluoromethyl)benzaldehyde85118-24-751 % similar 2,4-Dibromo-1-methylbenzene31543-75-650 % similar

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

Same formula

2-Trifluoromethylbenzyl bromide395-44-8 3-(Trifluoromethyl)benzyl bromide402-23-3 4-(Trifluoromethyl)benzyl bromide402-49-3

Elsewhere

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