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Molecule
Fluxapyroxad
CAS: 907204-31-3 · C18H12F5N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 907204-31-3
- Molecular Formula
- C18H12F5N3O
- Molecular Mass
- 381.30 g/mol
Identifiers
CAS Registry Number
907204-31-3
SMILES
Cn1cc(C(O)=Nc2ccccc2-c2cc(F)c(F)c(F)c2)c(C(F)F)n1
InChI Key
SXSGXWCSHSVPGB-UHFFFAOYSA-N
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)
Names and Synonyms
- Fluxapyroxad Synonym
- 1H-Pyrazole-4-carboxamide, 3-(difluoromethyl)-1-methyl-N-(3′,4′,5′-trifluoro[1,1′-biphenyl]-2-yl)- Synonym
- 3-(Difluoromethyl)-1-methyl-N-(3′,4′,5′-trifluoro[1,1′-biphenyl]-2-yl)-1H-pyrazole-4-carboxamide Synonym
- 3-(Difluoromethyl)-1-methyl-N-(3′,4′,5′-trifluorobiphenyl-2-yl)-1H-pyrazole-4-carboxamide Synonym
- Fluxapyroxad Synonym
- Xemium Synonym
- Sercadis Synonym
- Acceleron DX 612 Synonym
- Systiva XS Synonym
- Xzemplar Synonym
- Imbrex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.30 g/mol | CAS Common Chemistry |
| 381.30400000000003 g/mol | RDKit | |
| 381.304 g/mol | RDKit | |
| 382.312 g/mol | chempirical lib | |
| 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 |
| 2 | 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 |
| 5.0783 | RDKit | |
| Molar Refractivity | 88.74280000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 381.090053104 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 381.30 g/mol. Edit any field — others recompute live.
