Leflunomide

C₁₂H₉F₃N₂O₂CAS 75706-12-6270.21 g/mol

Open in Covalent MOL file

Alkyl halide Amide

Properties

Molecular formula: C₁₂H₉F₃N₂O₂
Molar mass: 270.21 g/mol
Exact mass: 270.0616 Da
Melting point: 165–166 °C
Water solubility: 153 mg/L (25 °C)
logP: 3.25Crippen estimate
Polar surface area: 55.1 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed99.3% of notifiers
H315 Causes skin irritation96.3% of notifiers
H319 Causes serious eye irritation96.3% of notifiers
H335 May cause respiratory irritation96.3% of notifiers

Aggregated from 134 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

75706-12-6

SMILES

Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1

InChIKey

VHOGYURTWQBHIL-UHFFFAOYSA-N

InChI

InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)

Weigh it out

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

Names and synonyms

12 names

Cleft
Repso
Avara
Lefumide
4-Isoxazolecarboxamide, 5-methyl-N-[4-(trifluoromethyl)phenyl]-
5-Methyl-N-[4-(trifluoromethyl)phenyl]-4-isoxazolecarboxamide
HWA 486
SU 101
SU 101 (pharmaceutical)
Arava
Leflunomida
Leflunomidum

Work with Leflunomide

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

5-Methylisoxazole-4-carboxylic acid42831-50-541 % similar 5-Methyl-1,2-oxazole-4-carbonyl chloride67305-24-241 % similar N-(Chloroacetyl)-4-(trifluoromethyl)aniline2707-23-541 % similar 2-Cyano-N-[4-(trifluoromethyl)phenyl]acetamide24522-30-338 % similar (4-(Trifluoromethyl)phenyl)thiourea1736-72-738 % similar p-(Trifluoromethyl)benzoylhydrazine339-59-338 % similar Ethyl 5-methylisoxazole-4-carboxylate51135-73-037 % similar 4-Trifluoromethylphenylhydrazine368-90-137 % similar

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

Same formula

2-Cyano-3-hydroxy-N-(4-trifluoromethylphenyl)crotonamide108605-62-5 Teriflunomide163451-81-8 N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxiranecarboxamide90357-51-0

Elsewhere

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