chempirical

2-Bromo-1-[3-(trifluoromethyl)phenyl]ethanone

C9H6BrF3OCAS 2003-10-3267.05 g/mol

Open in Covalent MOL file
OBrFFF
Alkyl halideKetone

Properties

Molecular formula
C9H6BrF3O
Molar mass
267.05 g/mol
Exact mass
265.9554 Da
Boiling point
85–90 °C (at 1.2 Torr)
logP
3.28Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Identifiers

CAS number
2003-10-3
SMILES
O=C(CBr)c1cccc(C(F)(F)F)c1
InChIKey
TZIYNLSEBAYCBZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H6BrF3O/c10-5-8(14)6-2-1-3-7(4-6)9(11,12)13/h1-4H,5H2

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Names and synonyms

10 names
  • Ethanone, 2-bromo-1-[3-(trifluoromethyl)phenyl]-
  • Acetophenone, 2-bromo-3′-(trifluoromethyl)-
  • α-Bromo-3′-(trifluoromethyl)acetophenone
  • 2-Bromo-3′-(trifluoromethyl)acetophenone
  • m-(Trifluoromethyl)phenacyl bromide
  • 3-(Trifluoromethyl)phenacyl bromide
  • α-Bromo-m-(trifluoromethyl)acetophenone
  • α-Bromo-3-(trifluoromethyl)acetophenone
  • 2-Bromo-1-(3-trifluoromethylphenyl)ethanone
  • 2-Bromo-1-(3-trifluoromethylphenyl)-1-ethanone

Work with 2-Bromo-1-[3-(trifluoromethyl)phenyl]ethanone

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',5'-Bis(trifluoromethyl)-2-bromoacetophenone131805-94-271 % similar 2-(Methylsulfonyl)-1-(3-(trifluoromethyl)phenyl)ethanone128306-96-760 % similar 3-(Trifluoromethyl)benzoyl fluoride328-99-457 % similar 2-Bromo-1-(3-chlorophenyl)ethanone41011-01-257 % similar 3-(Trifluoromethyl)benzoyl chloride2251-65-255 % similar 2-Bromo-1-(3-hydroxyphenyl)ethanone2491-37-455 % similar 3′-(Trifluoromethyl)acetophenone349-76-855 % similar 3-(Trifluoromethyl)benzoic acid454-92-255 % similar

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

Same formula

2-Bromo-1-[4-(trifluoromethyl)phenyl]ethanone383-53-9

Elsewhere

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