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Robenacoxib
CAS: 220991-32-2 | C16H13F4NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
220991-32-2
Molecular Formula:
C16H13F4NO2
Molecular Mass:
327.28 g/mol
Names and Synonyms:
Robenacoxib
Benzeneacetic acid, 5-ethyl-2-[(2,3,5,6-tetrafluorophenyl)amino]-
5-Ethyl-2-[(2,3,5,6-tetrafluorophenyl)amino]benzeneacetic acid
CGS 34975
Robenacoxib
Onsior
2-(5-Ethyl-2-((2,3,5,6-tetrafluorophenyl)amino)phenyl)acetic acid
Identifiers:
SMILES:
CCc1ccc(Nc2c(F)c(F)cc(F)c2F)c(CC(=O)O)c1
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)
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 | 327.28 g/mol | CAS Common Chemistry |
| 327.27700000000004 g/mol | RDKit | |
| 327.08824153599994 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 |
| Name | Robenacoxib | 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 |
| Molar Refractivity | 76.71650000000001 | RDKit |
