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Flufenoxuron
CAS: 101463-69-8 | C21H11ClF6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101463-69-8
Molecular Formula:
C21H11ClF6N2O3
Molecular Mass:
488.77 g/mol
Names and Synonyms:
Flufenoxuron
Benzamide, N-[[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]amino]carbonyl]-2,6-difluoro-
N-[[[4-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]amino]carbonyl]-2,6-difluorobenzamide
Flufenoxuron
WL 115110
Cascade
Cascade (pesticide)
Identifiers:
SMILES:
OC(=Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F)N=C(O)c1c(F)cccc1F
InChI:
InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)
Key Properties
Melting Point
171 °C (decomp)
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 | 488.77 g/mol | CAS Common Chemistry |
| 488.7710000000001 g/mol | RDKit | |
| 488.036239212 g/mol | RDKit | |
| 488.771 g/mol | RDKit | |
| 488.768 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Flufenoxuron | CAS Common Chemistry |
| Canonical SMILES | O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC3=CC=C(C=C3Cl)C(F)(F)F)C=C2F | CAS Common Chemistry |
| InChI | InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32) | CAS Common Chemistry |
| InChI Key | InChIKey=RYLHNOVXKPXDIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171 °C (decomp) | CAS Common Chemistry |
| Name | Flufenoxuron | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 5 | chempirical lib | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| 6 | chempirical lib | |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 74.41000000000001 Ų | RDKit |
| 74.41 Ų | RDKit | |
| LogP | 7.118700000000004 | RDKit |
| 7.1187 | RDKit | |
| 4.6 | chempirical lib | |
| Molar Refractivity | 108.17560000000005 | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0476 | RDKit |
| 0.05 | chempirical lib |
