4-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoic acid

C₁₀H₅F₃N₂O₃CAS 340736-76-7258.16 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₁₀H₅F₃N₂O₃
Molar mass: 258.16 g/mol
Exact mass: 258.0252 Da
logP: 2.45Crippen estimate
Polar surface area: 76.2 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

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

340736-76-7

SMILES

C1=CC(=CC=C1C2=NOC(=N2)C(F)(F)F)C(=O)O

InChIKey

WJQLFPSEXHEXRM-UHFFFAOYSA-N

InChI

InChI=1S/C10H5F3N2O3/c11-10(12,13)9-14-7(15-18-9)5-1-3-6(4-2-5)8(16)17/h1-4H,(H,16,17)

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Names and synonyms

1 names

4-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoicacid

Work with 4-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoic acid

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

2,4,6-Tris(4-carboxyphenyl)-1,3,5-triazine61414-16-255 % similar 4'-Trifluoromethylbiphenyl-4-carboxylic acid195457-71-754 % similar 4-(Trifluoromethyl)benzoic acid455-24-350 % similar 2'-Trifluoromethylbiphenyl-4-carboxylic acid198205-79-748 % similar 3'-Trifluoromethylbiphenyl-4-carboxylic acid195457-70-647 % similar 4-(Pyridin-4-yl)benzoic acid4385-76-646 % similar [P-Terphenyl]-4,4''-dicarboxylic acid13653-84-446 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-246 % similar

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

Elsewhere

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