1-(Trifluoroacetyl)imidazole

C5H3F3N2OCAS 1546-79-8164.09 g/mol

Open in Covalent MOL file
ONNFFF
Alkyl halide

Properties

Molecular formula
C5H3F3N2O
Molar mass
164.09 g/mol
Exact mass
164.0197 Da
Boiling point
137–138 °C
logP
1.09Crippen estimate
Polar surface area
34.9 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Warning
Flammable (GHS02)Irritant (GHS07)

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number
1546-79-8
SMILES
O=C(n1ccnc1)C(F)(F)F
InChIKey
SINBGNJPYWNUQI-UHFFFAOYSA-N
InChI
InChI=1S/C5H3F3N2O/c6-5(7,8)4(11)10-2-1-9-3-10/h1-3H

Weigh it out

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

Names and synonyms

9 names
  • Ethanone, 2,2,2-trifluoro-1-(1H-imidazol-1-yl)-
  • Imidazole, 1-(trifluoroacetyl)-
  • 1H-Imidazole, 1-(trifluoroacetyl)-
  • 2,2,2-Trifluoro-1-(1H-imidazol-1-yl)ethanone
  • N-(Trifluoroacetyl)imidazole
  • NSC 151965
  • 1-Trifluoroacetylimidazolium
  • 2,2,2-Trifluoro-1-imidazol-1-ylethanone
  • 2,2,2-Trifluoro-1-(1H-imidazol-1-yl)ethan-1-one

Work with 1-(Trifluoroacetyl)imidazole

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(2,2,3,3,3-Pentafluoro-1-oxopropyl)-1H-imidazole71735-32-566 % similar N-(Heptafluorobutyryl)imidazole32477-35-360 % similar 1,1'-Oxalyldiimidazole18637-83-752 % similar 1,1′-Carbonyldiimidazole530-62-152 % similar 1-(1H-Imidazol-1-yl)ethanone2466-76-447 % similar 1-(tert-Butoxycarbonyl)imidazole49761-82-243 % similar 1H-Imidazol-1-yl(2,3,4,5,6-pentafluorophenyl)methanone75641-06-443 % similar 1,1'-Thiocarbonyldiimidazole6160-65-242 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Hydroxy-4-(trifluoromethyl)pyrimidine104048-92-2 4-Hydroxy-6-(trifluoromethyl)pyrimidine1546-78-7 2-Trifluoromethyl-pyrimidin-4-ol1546-80-1 6-(Trifluoromethyl)-2,3-dihydropyridazin-3-one174607-36-4

Elsewhere

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