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Molecule
Diflufenican
CAS: 83164-33-4 · C19H11F5N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83164-33-4
- Molecular Formula
- C19H11F5N2O2
- Molecular Mass
- 394.30 g/mol
Identifiers
CAS Registry Number
83164-33-4
SMILES
O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1
InChI Key
WYEHFWKAOXOVJD-UHFFFAOYSA-N
InChI
InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
Names and Synonyms
- Diflufenican Synonym
- 3-Pyridinecarboxamide, N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]- Synonym
- N-(2,4-Difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]-3-pyridinecarboxamide Synonym
- Diflufenican Synonym
- FR 1078 Synonym
- Kwarc Synonym
- Brodal Synonym
- Diflufenicanil Synonym
- Canyon Synonym
- Legato Synonym
- Hurricane (herbicide) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 394.30 g/mol | CAS Common Chemistry |
| 394.29900000000004 g/mol | RDKit | |
| 394.299 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(F)C=C1F)C2=CC=CN=C2OC3=CC=CC(=C3)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) | CAS Common Chemistry |
| InChI Key | InChIKey=WYEHFWKAOXOVJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160 °C | CAS Common Chemistry |
| Name | Diflufenican | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 51.22 Ų | RDKit |
| 50.69 Ų | chempirical lib | |
| LogP | 5.423200000000003 | RDKit |
| 5.4232 | RDKit | |
| Molar Refractivity | 90.06620000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 394.074068692 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 394.30 g/mol. Edit any field — others recompute live.
