4(5)-(Trifluoromethyl)imidazole

C₄H₃F₃N₂CAS 33468-69-8136.08 g/mol

Open in Covalent MOL file

Alkyl halide

Properties

Molecular formula: C₄H₃F₃N₂
Molar mass: 136.08 g/mol
Exact mass: 136.0248 Da
Melting point: 128–132 °C
logP: 1.43Crippen estimate
Polar surface area: 28.7 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed94.4% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation98.6% of notifiers
H351 Suspected of causing cancer93.1% of notifiers

Aggregated from 72 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

33468-69-8

SMILES

FC(F)(F)c1cnc[nH]1

InChIKey

DFLGRTIPTPCKPJ-UHFFFAOYSA-N

InChI

InChI=1S/C4H3F3N2/c5-4(6,7)3-1-8-2-9-3/h1-2H,(H,8,9)

Weigh it out

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

Names and synonyms

8 names

5-(Trifluoromethyl)-1H-imidazole
1H-Imidazole, 5-(trifluoromethyl)-
1H-Imidazole, 4-(trifluoromethyl)-
Imidazole, 4-(trifluoromethyl)-
4-(Trifluoromethyl)imidazole
4-Trifluoromethyl-1H-imidazole
5-Trifluoromethylimidazole
5-Trifluoromethyl-1H-imidazole

Work with 4(5)-(Trifluoromethyl)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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Fluoroimidazole30086-17-042 % similar Atipamezole104054-27-538 % similar 5-Chloro-1H-imidazole15965-31-837 % similar 3,5-Bis(trifluoromethyl)pyridine20857-47-037 % similar 4-Bromoimidazole2302-25-237 % similar 4-Iodo-1H-imidazole71759-89-237 % similar 4-Methylimidazole822-36-637 % similar 3,5-Bis(trifluoromethyl)pyrazole14704-41-737 % similar

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

Same formula

3-(Trifluoromethyl)pyrazole20154-03-4 4-(Trifluoromethyl)-1H-pyrazole52222-73-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook