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Lumiracoxib
CAS: 220991-20-8 | C15H13ClFNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
220991-20-8
Molecular Formula:
C15H13ClFNO2
Molecular Mass:
293.72 g/mol
Names and Synonyms:
Lumiracoxib
Benzeneacetic acid, 2-[(2-chloro-6-fluorophenyl)amino]-5-methyl-
2-[(2-Chloro-6-fluorophenyl)amino]-5-methylbenzeneacetic acid
COX 189
Lumiracoxib
Prexige
CGS 35189
2-[2-(2-Chloro-6-fluorophenylamino)-5-methylphenyl]acetic acid
[2-[(2-Chloro-6-fluorophenyl)amino]-5-methylphenyl]acetic acid
Identifiers:
SMILES:
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1
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)
Key Properties
Melting Point
152-154 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.72 g/mol | CAS Common Chemistry |
| 293.725 g/mol | RDKit | |
| 293.061884556 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC(=CC=C1NC=2C(F)=CC=CC2Cl)C | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=KHPKQFYUPIUARC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152-154 °C | CAS Common Chemistry |
| Name | Lumiracoxib | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 4.158220000000002 | RDKit |
| Molar Refractivity | 77.21150000000003 | RDKit |
