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Molecule
Trifloxystrobin
CAS: 141517-21-7 · C20H19F3N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 141517-21-7
- Molecular Formula
- C20H19F3N2O4
- Molecular Mass
- 408.38 g/mol
Identifiers
CAS Registry Number
141517-21-7
SMILES
CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(C)c1cccc(C(F)(F)F)c1
InChI Key
ONCZDRURRATYFI-TVJDWZFNSA-N
InChI
InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+
Names and Synonyms
- Trifloxystrobin Synonym
- Benzeneacetic acid, α-(methoxyimino)-2-[[[(E)-[1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxy]methyl]-, methyl ester, (αE)- Synonym
- Benzeneacetic acid, α-(methoxyimino)-2-[[[[1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxy]methyl]-, methyl ester, (E,E)- Synonym
- Flint Synonym
- Flint (fungicide) Synonym
- CGA 279202 Synonym
- Trifloxystrobin Synonym
- Compass Synonym
- Consist Synonym
- Zato Synonym
- Trilex Synonym
- Compass (strobilurin fungicide) Synonym
- Tega Synonym
- Twist Synonym
- Zato 50WG Synonym
- Flint 50WG Synonym
- Flint 25 Synonym
- Twist 500SC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 408.38 g/mol | CAS Common Chemistry |
| 408.37600000000003 g/mol | RDKit | |
| 408.376 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(=NOC)C=1C=CC=CC1CON=C(C2=CC=CC(=C2)C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ | CAS Common Chemistry |
| InChI Key | InChIKey=ONCZDRURRATYFI-TVJDWZFNSA-N | CAS Common Chemistry |
| Name | Trifloxystrobin | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.48 Ų | RDKit |
| LogP | 4.169700000000004 | RDKit |
| 4.1697 | RDKit | |
| Molar Refractivity | 100.44800000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 408.129691748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 408.38 g/mol. Edit any field — others recompute live.
