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Flonicamid
CAS: 158062-67-0 | C9H6F3N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
158062-67-0
Molecular Formula:
C9H6F3N3O
Molecular Mass:
229.16 g/mol
Names and Synonyms:
Flonicamid
3-Pyridinecarboxamide, N-(cyanomethyl)-4-(trifluoromethyl)-
Flonicamid
F 1785
Carbine
F 1785-03-1
Aria
Teppeki
Beleaf
Ulala
Carbine (insecticide)
Ulala DF
Aria (insecticide)
N-Cyanomethyl-4-(trifluoromethyl)nicotinamide
N-(Cyanomethyl)-4-(trifluoromethyl)-3-pyridinecarboxamide
IKI 220
Identifiers:
SMILES:
N#CCN=C(O)c1cnccc1C(F)(F)F
InChI:
InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
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 | 229.16 g/mol | CAS Common Chemistry |
| 229.16099999999994 g/mol | RDKit | |
| 229.046296472 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Flonicamid | CAS Common Chemistry |
| Canonical SMILES | N#CCNC(=O)C=1C=NC=CC1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=RLQJEEJISHYWON-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Flonicamid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.27 Ų | RDKit |
| LogP | 1.9285800000000002 | RDKit |
| Molar Refractivity | 48.884800000000006 | RDKit |
