5-(Trifluoromethyl)-2-(chloromethyl)-1,3,4-oxadiazole

C₄H₂ClF₃N₂OCAS 723286-98-4186.52 g/mol

Open in Covalent MOL file

Alkyl halide

Properties

Molecular formula: C₄H₂ClF₃N₂O
Molar mass: 186.52 g/mol
Exact mass: 185.9808 Da
Boiling point: 55–60 °C (at 10 Torr)
logP: 1.83Crippen estimate
Polar surface area: 38.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H314 Causes severe skin burns and eye damage50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

723286-98-4

SMILES

FC(F)(F)c1nnc(CCl)o1

InChIKey

GPXSXZGMVOSWMN-UHFFFAOYSA-N

InChI

InChI=1S/C4H2ClF3N2O/c5-1-2-9-10-3(11-2)4(6,7)8/h1H2

Weigh it out

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

Names and synonyms

4 names

1,3,4-Oxadiazole, 2-(chloromethyl)-5-(trifluoromethyl)-
2-(Chloromethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
2-Chloromethyl-5-trifluoromethyl-1,3,4-oxadiazole
5-(Chloromethyl)-2-(trifluoromethyl)-1,3,4-oxadiazole

Work with 5-(Trifluoromethyl)-2-(chloromethyl)-1,3,4-oxadiazole

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

2,5-Bis(trifluoromethyl)-1,3,4-oxadiazole1868-48-056 % similar 2-(Chloromethyl)-5-methyl-1,3,4-oxadiazole3914-42-945 % similar 2-Chloromethyl-5-(4-methylphenyl)-1,3,4-oxadiazole287197-95-936 % similar 5-tert-Butyl-2-(chloromethyl)oxazole224441-73-035 % similar 3,5-Bis(trifluoromethyl)benzyl chloride75462-59-832 % similar 4-Trifluoromethylbenzyl chloride939-99-132 % similar 5-(Chloromethyl)-2-(trifluoromethyl)pyridine386715-33-932 % similar 2-Trifluoromethylbenzyl chloride21742-00-731 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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