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Fluxapyroxad
CAS: 907204-31-3 | C18H12F5N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
907204-31-3
Molecular Formula:
C18H12F5N3O
Molecular Mass:
381.30 g/mol
Names and Synonyms:
Fluxapyroxad
1H-Pyrazole-4-carboxamide, 3-(difluoromethyl)-1-methyl-N-(3′,4′,5′-trifluoro[1,1′-biphenyl]-2-yl)-
3-(Difluoromethyl)-1-methyl-N-(3′,4′,5′-trifluoro[1,1′-biphenyl]-2-yl)-1H-pyrazole-4-carboxamide
3-(Difluoromethyl)-1-methyl-N-(3′,4′,5′-trifluorobiphenyl-2-yl)-1H-pyrazole-4-carboxamide
Fluxapyroxad
Xemium
Sercadis
Acceleron DX 612
Systiva XS
Xzemplar
Imbrex
Identifiers:
SMILES:
Cn1cc(C(O)=Nc2ccccc2-c2cc(F)c(F)c(F)c2)c(C(F)F)n1
InChI:
InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27)
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 | 381.30 g/mol | CAS Common Chemistry |
| 381.30400000000003 g/mol | RDKit | |
| 381.090053104 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fluxapyroxad | CAS Common Chemistry |
| Canonical SMILES | O=C(NC=1C=CC=CC1C=2C=C(F)C(F)=C(F)C2)C3=CN(N=C3C(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) | CAS Common Chemistry |
| InChI Key | InChIKey=SXSGXWCSHSVPGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fluxapyroxad | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 50.41 Ų | RDKit |
| LogP | 5.078300000000002 | RDKit |
| Molar Refractivity | 88.74280000000002 | RDKit |
