chempirical

Robenacoxib

C16H13F4NO2CAS 220991-32-2327.28 g/mol

Open in Covalent MOL file
NHFFFFOOH
Aryl halideCarboxylic acidSecondary amine

Properties

Molecular formula
C16H13F4NO2
Molar mass
327.28 g/mol
Exact mass
327.0882 Da
logP
4.18Crippen estimate
Polar surface area
49.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
5

Identifiers

CAS number
220991-32-2
SMILES
CCc1ccc(Nc2c(F)c(F)cc(F)c2F)c(CC(=O)O)c1
InChIKey
ZEXGDYFACFXQPF-UHFFFAOYSA-N
InChI
InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)

Weigh it out

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

Names and synonyms

5 names
  • Benzeneacetic acid, 5-ethyl-2-[(2,3,5,6-tetrafluorophenyl)amino]-
  • 5-Ethyl-2-[(2,3,5,6-tetrafluorophenyl)amino]benzeneacetic acid
  • CGS 34975
  • Onsior
  • 2-(5-Ethyl-2-((2,3,5,6-tetrafluorophenyl)amino)phenyl)acetic acid

Work with Robenacoxib

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

Lumiracoxib220991-20-852 % similar 2,3-Difluorobenzeneacetic acid145689-41-447 % similar 2,3,5-Trifluorophenylacetic acid132992-28-046 % similar Diclofenac diethylamine78213-16-845 % similar (2,4,5-Trifluorophenyl)acetic acid209995-38-045 % similar (3,4-Difluorophenyl)acetic acid658-93-544 % similar 3-Chloro-2-fluorobenzeneacetic acid261762-96-343 % similar Diclofenac15307-86-543 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook