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Molecule
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
Identifiers
CAS Registry Number
30544-47-9
SMILES
O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChI Key
XILVEPYQJIOVNB-UHFFFAOYSA-N
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
Names and Synonyms
- Etofenamate Synonym
- Benzoic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, 2-(2-hydroxyethoxy)ethyl ester Synonym
- Anthranilic acid, N-(α,α,α-trifluoro-m-tolyl)-, 2-(2-hydroxyethoxy)ethyl ester Synonym
- Etofenamate Synonym
- Rheumon Synonym
- 2-(2-Hydroxyethoxy)ethyl flufenamate Synonym
- Bay-d 1107 Synonym
- Glasel Synonym
- B 577 Synonym
- Traumon Gel Synonym
- Bayrogel Synonym
- Rheumon gel Synonym
- WHR 5020 Synonym
- TV 485 Synonym
- 2-[[3-(Trifluoromethyl)phenyl]amino]benzoic acid 2-(2-hydroxyethoxy)ethyl ester Synonym
- Reumon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.34 g/mol | CAS Common Chemistry |
| 369.33900000000006 g/mol | RDKit | |
| 369.339 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 |
| 3.6147 | RDKit | |
| 3.68 | chempirical lib | |
| Molar Refractivity | 89.35600000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 369.118792716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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40
20
0 ppm
| 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 = 369.34 g/mol. Edit any field — others recompute live.
