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Flumetralin
CAS: 62924-70-3 | C16H12ClF4N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62924-70-3
Molecular Formula:
C16H12ClF4N3O4
Molecular Mass:
421.73 g/mol
Names and Synonyms:
Flumetralin
Benzenemethanamine, 2-chloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-ethyl-6-fluoro-
2-Chloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-ethyl-6-fluorobenzenemethanamine
CGA 41065
Flumetralin
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Premier
Fujiean
Identifiers:
SMILES:
CCN(Cc1c(F)cccc1Cl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChI:
InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3
Key Properties
Melting Point
102 °C
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 | 421.73 g/mol | CAS Common Chemistry |
| 421.7340000000001 g/mol | RDKit | |
| 421.04524642399997 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC(=C1N(CC=2C(F)=CC=CC2Cl)CC)N(=O)=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PWNAWOCHVWERAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102 °C | CAS Common Chemistry |
| Name | Flumetralin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 89.52 Ų | RDKit |
| LogP | 5.340800000000003 | RDKit |
| Molar Refractivity | 92.88680000000002 | RDKit |
