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Fluxametamide
CAS: 928783-29-3 | C20H16Cl2F3N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
928783-29-3
Molecular Formula:
C20H16Cl2F3N3O3
Molecular Mass:
474.27 g/mol
Names and Synonyms:
Fluxametamide
Benzamide, 4-[5-(3,5-dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-N-[(methoxyamino)methylene]-2-methyl-
4-[5-(3,5-Dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)-3-isoxazolyl]-N-[(methoxyamino)methylene]-2-methylbenzamide
4-[5-(3,5-Dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-N-[(methoxyimino)methyl]-2-methylbenzamide
Fluxametamide
Identifiers:
SMILES:
CONC=NC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChI:
InChI=1S/C20H16Cl2F3N3O3/c1-11-5-12(3-4-16(11)18(29)26-10-27-30-2)17-9-19(31-28-17,20(23,24)25)13-6-14(21)8-15(22)7-13/h3-8,10H,9H2,1-2H3,(H,26,27,29)
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 | 474.27 g/mol | CAS Common Chemistry |
| 474.2660000000001 g/mol | RDKit | |
| 473.052081392 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=NOC)C=1C=CC(=CC1C)C2=NOC(C=3C=C(Cl)C=C(Cl)C3)(C2)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C20H16Cl2F3N3O3/c1-11-5-12(3-4-16(11)18(29)26-10-27-30-2)17-9-19(31-28-17,20(23,24)25)13-6-14(21)8-15(22)7-13/h3-8,10H,9H2,1-2H3,(H,26,27,29) | CAS Common Chemistry |
| InChI Key | InChIKey=BPFUIWLQXNPZHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fluxametamide | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.28 Ų | RDKit |
| LogP | 5.203520000000003 | RDKit |
| Molar Refractivity | 110.58020000000003 | RDKit |
