1-[3-Fluoro-4-(trifluoromethyl)phenyl]ethanone

C9H6F4OCAS 237761-81-8206.14 g/mol

Open in Covalent MOL file
OFFFF
Alkyl halideAryl halideKetone

Properties

Molecular formula
C9H6F4O
Molar mass
206.14 g/mol
Exact mass
206.0355 Da
logP
3.05Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
237761-81-8
SMILES
CC(=O)c1ccc(C(F)(F)F)c(F)c1
InChIKey
NXQBONPKAOTSNA-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F4O/c1-5(14)6-2-3-7(8(10)4-6)9(11,12)13/h2-4H,1H3

Weigh it out

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

Names and synonyms

5 names
  • Ethanone, 1-[3-fluoro-4-(trifluoromethyl)phenyl]-
  • 3′-Fluoro-4′-(trifluoromethyl)acetophenone
  • 3-Fluoro-4-trifluoromethylacetophenone
  • 1-(3-Fluoro-4-(trifluoromethyl)phenyl)ethan-1-one
  • 1-(3-Fluoro-4-(trifluoromethyl)phenyl)ethanone

Work with 1-[3-Fluoro-4-(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

1-(3,4-Difluorophenyl)ethanone369-33-564 % similar 3',5'-Difluoro-4'-(trifluoromethyl)acetophenone1189359-39-463 % similar 3-Fluoro-4-(trifluoromethyl)benzoic acid115754-21-762 % similar 3-Fluoro-4-(trifluoromethyl)benzoyl chloride216144-68-262 % similar 4'-Chloro-3'-(trifluoromethyl)acetophenone129825-11-261 % similar 4'-Hydroxy-3'-(trifluoromethyl)acetophenone149105-11-361 % similar 4'-Methoxy-3'-(trifluoromethyl)acetophenone149105-10-257 % similar 1-(3-Bromo-4-fluorophenyl)ethanone1007-15-457 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Fluoro-4-(trifluoromethyl)acetophenone122023-29-4 2'-Fluoro-6'-(trifluoromethyl)acetophenone174013-29-7 2'-Fluoro-5'-(trifluoromethyl)acetophenone202664-53-7 1-[3-Fluoro-5-(trifluoromethyl)phenyl]ethanone202664-54-8 1-[2-Fluoro-3-(trifluoromethyl)phenyl]ethan-1-one207853-63-2 4'-Fluoro-2'-(trifluoromethyl)acetophenone208173-21-1 4'-Fluoro-3'-(trifluoromethyl)acetophenone208173-24-4

Elsewhere

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