chempirical

1-[2-Fluoro-3-(trifluoromethyl)phenyl]ethan-1-one

C9H6F4OCAS 207853-63-2206.14 g/mol

Open in Covalent MOL file
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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

Identifiers

CAS number
207853-63-2
SMILES
CC(=O)C1=C(C(=CC=C1)C(F)(F)F)F
InChIKey
LJCNLAUPUYILQZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F4O/c1-5(14)6-3-2-4-7(8(6)10)9(11,12)13/h2-4H,1H3

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Names and synonyms

1 names
  • 2'-Fluoro-3'-(trifluoromethyl)acetophenone

Work with 1-[2-Fluoro-3-(trifluoromethyl)phenyl]ethan-1-one

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-[2-(Trifluoromethyl)phenyl]ethanone17408-14-972 % similar 2-Fluoro-3-(trifluoromethyl)benzoyl chloride208173-19-762 % similar 1-[2-Fluoro-3-(trifluoromethyl)phenyl]-1-propanone207986-23-062 % similar 1-(3-Bromo-2-fluorophenyl)ethanone161957-61-558 % similar Benzoic acid, 2-fluoro-3-(trifluoromethyl)-, sodium salt (1:1)1701446-41-457 % similar 2',4'-Difluoro-3'-(trifluoromethyl) acetophenone1202679-46-656 % similar 2′-Fluoroacetophenone445-27-251 % similar 4'-Chloro-3'-(trifluoromethyl)acetophenone129825-11-249 % 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-[4-Fluoro-2-(trifluoromethyl)phenyl]ethanone208173-21-1 4'-Fluoro-3'-(trifluoromethyl)acetophenone208173-24-4 1-[3-Fluoro-4-(trifluoromethyl)phenyl]ethanone237761-81-8

Elsewhere

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