3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine

C₁₂H₁₅BF₃NO₂CAS 1084953-47-8273.06 g/mol

Open in Covalent MOL file

Alkyl halide Boronic ester

Properties

Molecular formula: C₁₂H₁₅BF₃NO₂
Molar mass: 273.06 g/mol
Exact mass: 273.1148 Da
logP: 2.40Crippen estimate
Polar surface area: 31.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

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

Identifiers

CAS number

1084953-47-8

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2)C(F)(F)F

InChIKey

LFZDWNHGQKQVIG-UHFFFAOYSA-N

InChI

InChI=1S/C12H15BF3NO2/c1-10(2)11(3,4)19-13(18-10)9-5-8(6-17-7-9)12(14,15)16/h5-7H,1-4H3

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Names and synonyms

1 names

5-Trifluoromethylpyridine-3-boronic acid pinacol ester

Work with 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine

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

3,5-Bis(trifluoromethyl)phenylboronic acid pinacol ester69807-91-668 % similar 3-Fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine719268-92-562 % similar 4,4,5,5-Tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane325142-82-361 % similar 3-Chloro-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)pyridine865186-94-358 % similar 3-Methoxypyridine-5-boronic acid pinacol ester445264-60-856 % similar Pyrimidine-5-boronic acid pinacol ester321724-19-054 % similar 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile402718-29-054 % similar 2-Amino-3-(trifluoromethyl)pyridine-5-boronic acid pinacol ester947249-01-653 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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