chempirical

4′-Bromo-2,2,2-trifluoroacetophenone

C8H4BrF3OCAS 16184-89-7253.02 g/mol

Open in Covalent MOL file
OBrFFF
Alkyl halideAryl halideKetone

Properties

Molecular formula
C8H4BrF3O
Molar mass
253.02 g/mol
Exact mass
251.9398 Da
Melting point
29–29.5 °C
Boiling point
72 °C (at 6 Torr)
logP
3.19Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
16184-89-7
SMILES
O=C(c1ccc(Br)cc1)C(F)(F)F
InChIKey
IHGSAQHSAGRWNI-UHFFFAOYSA-N
InChI
InChI=1S/C8H4BrF3O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4H

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

Names and synonyms

12 names
  • Ethanone, 1-(4-bromophenyl)-2,2,2-trifluoro-
  • Acetophenone, 4′-bromo-2,2,2-trifluoro-
  • 1-(4-Bromophenyl)-2,2,2-trifluoroethanone
  • p-Bromo-α,α,α-trifluoroacetophenone
  • 4′-Bromo-α,α,α-trifluoroacetophenone
  • 4-Bromo-α,α,α-trifluoroacetophenone
  • 4-Bromotrifluoroacetone
  • 4-Bromophenyl trifluoromethyl ketone
  • 2,2,2-Trifluoro-1-(4-bromophenyl)ethanone
  • 1-(4-Bromophenyl)-2,2,2-trifluoroethan-1-one
  • p-Bromophenyl trifluoromethyl ketone
  • p-Bromotrifluoroacetophenone

Work with 4′-Bromo-2,2,2-trifluoroacetophenone

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

2,2,2-Trifluoro-1-(4-fluorophenyl)ethanone655-32-362 % similar 2,2,2-Trifluoro-1-phenylethanone434-45-761 % similar 1-(4-Aminophenyl)-2,2,2-trifluoroethanone23516-79-260 % similar 1-(4-Chlorophenyl)-2,2,2-trifluoroethanone321-37-960 % similar 4,4′-Dibromobenzil35578-47-350 % similar 4,4′-Dibromobenzophenone3988-03-250 % similar P-Decyl-A,A,A-trifluoroacetophenone100444-41-547 % similar 2,2,2,3′-Tetrafluoroacetophenone708-64-547 % similar

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

Same formula

2-Bromo-5-(trifluoromethyl)benzaldehyde102684-91-3 2-Bromo-4-(trifluoromethyl)benzaldehyde85118-24-7 4-Bromo-2-(trifluoromethyl)benzaldehyde861928-27-0

Elsewhere

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