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5-(Trifluoromethyl)-2-Pyridinemethanamine
CAS: 164341-39-3 | C7H7F3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
164341-39-3
Molecular Formula:
C7H7F3N2
Molecular Mass:
176.14 g/mol
Names and Synonyms:
5-(Trifluoromethyl)-2-Pyridinemethanamine
2-Pyridinemethanamine, 5-(trifluoromethyl)-
5-(Trifluoromethyl)-2-pyridinemethanamine
C-(5-Trifluoromethylpyridin-2-yl)methylamine
2-Aminomethyl-5-(trifluoromethyl)pyridine
[[5-(Trifluoromethyl)pyridin-2-yl]methyl]amine
(5-(Trifluoromethyl)pyridin-2-yl)methanamine
[5-(Trifluoromethyl)-2-pyridyl]methanamine
[[5-(Trifluoromethyl)-2-pyridyl]methyl]amine
Identifiers:
SMILES:
NCc1ccc(C(F)(F)F)cn1
InChI:
InChI=1S/C7H7F3N2/c8-7(9,10)5-1-2-6(3-11)12-4-5/h1-2,4H,3,11H2
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 | 176.14 g/mol | CAS Common Chemistry |
| 176.141 g/mol | RDKit | |
| 176.056132884 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CN=C(C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H7F3N2/c8-7(9,10)5-1-2-6(3-11)12-4-5/h1-2,4H,3,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HVQOLQUEKRHKKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(Trifluoromethyl)-2-pyridinemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| LogP | 1.5591 | RDKit |
| Molar Refractivity | 37.130400000000016 | RDKit |
