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Molecule
4-Amino-3-Trifluoromethylpyridine
CAS: 387824-61-5 · C6H5F3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 387824-61-5
- Molecular Formula
- C6H5F3N2
- Molecular Mass
- 162.11 g/mol
Identifiers
CAS Registry Number
387824-61-5
SMILES
N=c1cc[nH]cc1C(F)(F)F
InChI Key
DYAGVPKVELUYPJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5F3N2/c7-6(8,9)4-3-11-2-1-5(4)10/h1-3H,(H2,10,11)
Names and Synonyms
- 4-Amino-3-Trifluoromethylpyridine Synonym
- 4-Pyridinamine, 3-(trifluoromethyl)- Synonym
- 3-(Trifluoromethyl)-4-pyridinamine Synonym
- 3-(Trifluoromethyl)pyridin-4-amine Synonym
- 4-Amino-3-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=NC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5F3N2/c7-6(8,9)4-3-11-2-1-5(4)10/h1-3H,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DYAGVPKVELUYPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-3-trifluoromethylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 1.5129700000000001 | RDKit |
| 1.513 | RDKit | |
| 1.48 | chempirical lib | |
| Molar Refractivity | 31.6494 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
7
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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.
