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Molecule
Lumiracoxib
CAS: 220991-20-8 · C15H13ClFNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 220991-20-8
- Molecular Formula
- C15H13ClFNO2
- Molecular Mass
- 293.72 g/mol
Identifiers
CAS Registry Number
220991-20-8
SMILES
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1
InChI Key
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)
Names and Synonyms
- Lumiracoxib Common Name
- Benzeneacetic acid, 2-[(2-chloro-6-fluorophenyl)amino]-5-methyl- Synonym
- 2-[(2-Chloro-6-fluorophenyl)amino]-5-methylbenzeneacetic acid Synonym
- COX 189 Synonym
- Lumiracoxib Synonym
- Prexige Synonym
- CGS 35189 Synonym
- 2-[2-(2-Chloro-6-fluorophenylamino)-5-methylphenyl]acetic acid Synonym
- [2-[(2-Chloro-6-fluorophenyl)amino]-5-methylphenyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.72 g/mol | CAS Common Chemistry |
| 293.725 g/mol | RDKit | |
| 293.722 g/mol | chempirical lib | |
| 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 |
| 4.1582 | RDKit | |
| Molar Refractivity | 77.21150000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 293.061884556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 293.72 g/mol. Edit any field — others recompute live.
