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Molecule
Robenacoxib
CAS: 220991-32-2 · C16H13F4NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 220991-32-2
- Molecular Formula
- C16H13F4NO2
- Molecular Mass
- 327.28 g/mol
Identifiers
CAS Registry Number
220991-32-2
SMILES
CCc1ccc(Nc2c(F)c(F)cc(F)c2F)c(CC(=O)O)c1
InChI Key
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)
Names and Synonyms
- Robenacoxib Common Name
- Benzeneacetic acid, 5-ethyl-2-[(2,3,5,6-tetrafluorophenyl)amino]- Synonym
- 5-Ethyl-2-[(2,3,5,6-tetrafluorophenyl)amino]benzeneacetic acid Synonym
- CGS 34975 Synonym
- Robenacoxib Synonym
- Onsior Synonym
- 2-(5-Ethyl-2-((2,3,5,6-tetrafluorophenyl)amino)phenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Robenacoxib | CAS Common Chemistry |
| Molecular Mass | 327.28 g/mol | CAS Common Chemistry |
| 327.27700000000004 g/mol | RDKit | |
| 327.277 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC(=CC=C1NC=2C(F)=C(F)C=C(F)C2F)CC | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=ZEXGDYFACFXQPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 4.176100000000002 | RDKit |
| 4.1761 | RDKit | |
| 3.77 | chempirical lib | |
| Molar Refractivity | 76.71650000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 327.08824153599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
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MW = 327.28 g/mol. Edit any field — others recompute live.
