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Etofenamate
CAS: 30544-47-9 | C18H18F3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30544-47-9
Molecular Formula:
C18H18F3NO4
Molecular Mass:
369.34 g/mol
Names and Synonyms:
Etofenamate
Benzoic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, 2-(2-hydroxyethoxy)ethyl ester
Anthranilic acid, N-(α,α,α-trifluoro-m-tolyl)-, 2-(2-hydroxyethoxy)ethyl ester
Etofenamate
Rheumon
2-(2-Hydroxyethoxy)ethyl flufenamate
Bay-d 1107
Glasel
B 577
Traumon Gel
Bayrogel
Rheumon gel
WHR 5020
TV 485
2-[[3-(Trifluoromethyl)phenyl]amino]benzoic acid 2-(2-hydroxyethoxy)ethyl ester
Reumon
Identifiers:
SMILES:
O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2
Key Properties
Boiling Point
132.5 °C
CAS Common Chemistry
Melting Point
<25 °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 | 369.34 g/mol | CAS Common Chemistry |
| 369.33900000000006 g/mol | RDKit | |
| 369.118792716 g/mol | RDKit | |
| Boiling Point | 132.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCOCCO)C=1C=CC=CC1NC2=CC=CC(=C2)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XILVEPYQJIOVNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Etofenamate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.79 Ų | RDKit |
| LogP | 3.614700000000002 | RDKit |
| Molar Refractivity | 89.35600000000004 | RDKit |
