chempirical

Talniflumate

C21H13F3N2O4CAS 66898-62-2414.34 g/mol

Open in Covalent MOL file
OOOONHNFFF
AcetalAlkyl halideEsterLactoneSecondary amine

Properties

Molecular formula
C21H13F3N2O4
Molar mass
414.34 g/mol
Exact mass
414.0827 Da
Melting point
165–166 °C
logP
4.87Crippen estimate
Polar surface area
77.5 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
4

Identifiers

CAS number
66898-62-2
SMILES
O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey
ANMLJLFWUCQGKZ-UHFFFAOYSA-N
InChI
InChI=1S/C21H13F3N2O4/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20/h1-11,20H,(H,25,26)

Weigh it out

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

Names and synonyms

6 names
  • 3-Pyridinecarboxylic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, 1,3-dihydro-3-oxo-1-isobenzofuranyl ester
  • Somalgen
  • BA 7602-06
  • (3-Oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
  • SML 1710
  • 2-(3-Trifluoromethyl-phenylamino)-nicotinic acid 3-oxo-1,3-dihydro-isobenzofuran-1-yl ester

Work with Talniflumate

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

Niflumic acid4394-00-761 % similar Morniflumate65847-85-061 % similar Flufenamic acid530-78-944 % similar Ufenamate67330-25-044 % similar Etofenamate30544-47-943 % similar [3-(Trifluoromethyl)phenyl]hydrazine368-78-537 % similar Flunixin38677-85-936 % similar 3-Trifluoromethylphenylhydrazine hydrochloride3107-33-335 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook