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Molecule
3-Chloro-5-(Trifluoromethyl)-2-Pyridinamine
CAS: 79456-26-1 · C6H4ClF3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79456-26-1
- Molecular Formula
- C6H4ClF3N2
- Molecular Mass
- 196.56 g/mol
Identifiers
CAS Registry Number
79456-26-1
SMILES
Nc1ncc(C(F)(F)F)cc1Cl
InChI Key
WXNPZQIRDCDLJD-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClF3N2/c7-4-1-3(6(8,9)10)2-12-5(4)11/h1-2H,(H2,11,12)
Names and Synonyms
- 3-Chloro-5-(Trifluoromethyl)-2-Pyridinamine Systematic Name
- 2-Pyridinamine, 3-chloro-5-(trifluoromethyl)- Synonym
- 3-Chloro-5-(trifluoromethyl)-2-pyridinamine Synonym
- 2-Amino-3-chloro-5-trifluoromethylpyridine Synonym
- 5-(Trifluoromethyl)-3-chloro-2-pyridinylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.56 g/mol | CAS Common Chemistry |
| 196.559 g/mol | RDKit | |
| 196.556 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=CN=C(N)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClF3N2/c7-4-1-3(6(8,9)10)2-12-5(4)11/h1-2H,(H2,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=WXNPZQIRDCDLJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-5-(trifluoromethyl)-2-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| 38.38 Ų | chempirical lib | |
| LogP | 2.3360000000000003 | RDKit |
| 2.336 | RDKit | |
| Molar Refractivity | 38.6614 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 196.001510468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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.
External Resources
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MW = 196.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4ClF3N2.
