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Molecule
2-Hydrazinyl-5-(Trifluoromethyl)Pyridine
CAS: 89570-85-4 · C6H6F3N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89570-85-4
- Molecular Formula
- C6H6F3N3
- Molecular Mass
- 177.13 g/mol
Identifiers
CAS Registry Number
89570-85-4
SMILES
NNc1ccc(C(F)(F)F)cn1
InChI Key
PDRJYGJBOYHPJC-UHFFFAOYSA-N
InChI
InChI=1S/C6H6F3N3/c7-6(8,9)4-1-2-5(12-10)11-3-4/h1-3H,10H2,(H,11,12)
Names and Synonyms
- 2-Hydrazinyl-5-(Trifluoromethyl)Pyridine Synonym
- Pyridine, 2-hydrazinyl-5-(trifluoromethyl)- Synonym
- 2(1H)-Pyridinone, 5-(trifluoromethyl)-, hydrazone Synonym
- 2-Hydrazinyl-5-(trifluoromethyl)pyridine Synonym
- 2-Hydrazino-5-(trifluoromethyl)pyridine Synonym
- (5-Trifluoromethyl-pyridin-2-yl)-hydrazine Synonym
- [5-(Trifluoromethyl)-2-pyridyl]hydrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.13 g/mol | CAS Common Chemistry |
| 177.129 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 |
| 50.41 Ų | chempirical lib | |
| LogP | 1.3860000000000001 | RDKit |
| 1.386 | RDKit | |
| Molar Refractivity | 37.04910000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 177.051381852 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 177.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6F3N3.
