chempirical

Lumiracoxib

C15H13ClFNO2CAS 220991-20-8293.72 g/mol

Open in Covalent MOL file
HNFClOHO
Aryl halideCarboxylic acidSecondary amine

Properties

Molecular formula
C15H13ClFNO2
Molar mass
293.72 g/mol
Exact mass
293.0619 Da
Melting point
152–154 °C
logP
4.16Crippen estimate
Polar surface area
49.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4

Identifiers

CAS number
220991-20-8
SMILES
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1
InChIKey
KHPKQFYUPIUARC-UHFFFAOYSA-N
InChI
InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)

Weigh it out

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

Names and synonyms

7 names
  • Benzeneacetic acid, 2-[(2-chloro-6-fluorophenyl)amino]-5-methyl-
  • 2-[(2-Chloro-6-fluorophenyl)amino]-5-methylbenzeneacetic acid
  • COX 189
  • Prexige
  • CGS 35189
  • 2-[2-(2-Chloro-6-fluorophenylamino)-5-methylphenyl]acetic acid
  • [2-[(2-Chloro-6-fluorophenyl)amino]-5-methylphenyl]acetic acid

Work with Lumiracoxib

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

Diclofenac15307-86-558 % similar Diclofenac diethylamine78213-16-856 % similar 2-Fluoro-4-methylbenzeneacetic acid518070-28-555 % similar Robenacoxib220991-32-252 % similar 3-Chloro-2-fluorobenzeneacetic acid261762-96-350 % similar 2-Chloro-6-fluorobenzeneacetic acid37777-76-750 % similar 2,5-Dimethylbenzeneacetic acid13612-34-548 % similar 2,3-Difluorobenzeneacetic acid145689-41-448 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook