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Molecule
3-Amino-4-Trifluoromethylpyridine
CAS: 175204-80-5 · C6H5F3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175204-80-5
- Molecular Formula
- C6H5F3N2
- Molecular Mass
- 162.11 g/mol
Identifiers
CAS Registry Number
175204-80-5
SMILES
Nc1cnccc1C(F)(F)F
InChI Key
DROFUWWORPKKSI-UHFFFAOYSA-N
InChI
InChI=1S/C6H5F3N2/c7-6(8,9)4-1-2-11-3-5(4)10/h1-3H,10H2
Names and Synonyms
- 3-Amino-4-Trifluoromethylpyridine Synonym
- 3-Pyridinamine, 4-(trifluoromethyl)- Synonym
- 4-(Trifluoromethyl)-3-pyridinamine Synonym
- 3-Amino-4-trifluoromethylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.11 g/mol | CAS Common Chemistry |
| 162.11399999999998 g/mol | RDKit | |
| 162.114 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CN=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5F3N2/c7-6(8,9)4-1-2-11-3-5(4)10/h1-3H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DROFUWWORPKKSI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Amino-4-trifluoromethylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.6826 | RDKit |
| Molar Refractivity | 33.65140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 162.04048282 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 162.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5F3N2.
