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Molecule
Ufenamate
CAS: 67330-25-0 · C18H18F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 67330-25-0
- Molecular Formula
- C18H18F3NO2
- Molecular Mass
- 337.34 g/mol
Identifiers
CAS Registry Number
67330-25-0
SMILES
CCCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChI Key
JDLSRXWHEBFHNC-UHFFFAOYSA-N
InChI
InChI=1S/C18H18F3NO2/c1-2-3-11-24-17(23)15-9-4-5-10-16(15)22-14-8-6-7-13(12-14)18(19,20)21/h4-10,12,22H,2-3,11H2,1H3
Names and Synonyms
- Ufenamate Synonym
- Benzoic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, butyl ester Synonym
- HF 264 Synonym
- Butyl flufenamate Synonym
- Ufenamate Synonym
- Fenazol Synonym
- Flufenamic acid butyl ester Synonym
- Combec Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 337.34 g/mol | CAS Common Chemistry |
| 337.341 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCC)C=1C=CC=CC1NC2=CC=CC(=C2)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C18H18F3NO2/c1-2-3-11-24-17(23)15-9-4-5-10-16(15)22-14-8-6-7-13(12-14)18(19,20)21/h4-10,12,22H,2-3,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JDLSRXWHEBFHNC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ufenamate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 5.4059000000000035 | RDKit |
| 5.4059 | RDKit | |
| Molar Refractivity | 86.35920000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 337.128963476 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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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.
External Resources
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MW = 337.34 g/mol. Edit any field — others recompute live.
