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2-Hydrazinyl-5-(Trifluoromethyl)Pyridine
CAS: 89570-85-4 | C6H6F3N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89570-85-4
Molecular Formula:
C6H6F3N3
Molecular Mass:
177.13 g/mol
Names and Synonyms:
2-Hydrazinyl-5-(Trifluoromethyl)Pyridine
Pyridine, 2-hydrazinyl-5-(trifluoromethyl)-
2(1H)-Pyridinone, 5-(trifluoromethyl)-, hydrazone
2-Hydrazinyl-5-(trifluoromethyl)pyridine
2-Hydrazino-5-(trifluoromethyl)pyridine
(5-Trifluoromethyl-pyridin-2-yl)-hydrazine
[5-(Trifluoromethyl)-2-pyridyl]hydrazine
Identifiers:
SMILES:
NNc1ccc(C(F)(F)F)cn1
InChI:
InChI=1S/C6H6F3N3/c7-6(8,9)4-1-2-5(12-10)11-3-4/h1-3H,10H2,(H,11,12)
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 | 177.13 g/mol | CAS Common Chemistry |
| 177.129 g/mol | RDKit | |
| 177.051381852 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC(=NN)NC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6F3N3/c7-6(8,9)4-1-2-5(12-10)11-3-4/h1-3H,10H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=PDRJYGJBOYHPJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Hydrazinyl-5-(trifluoromethyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.94 Ų | RDKit |
| LogP | 1.3860000000000001 | RDKit |
| Molar Refractivity | 37.04910000000001 | RDKit |
