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2-Methyl-6-(Trifluoromethyl)-3-Pyridinamine
CAS: 383907-17-3 | C7H7F3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
383907-17-3
Molecular Formula:
C7H7F3N2
Molecular Mass:
176.14 g/mol
Names and Synonyms:
2-Methyl-6-(Trifluoromethyl)-3-Pyridinamine
3-Pyridinamine, 2-methyl-6-(trifluoromethyl)-
2-Methyl-6-(trifluoromethyl)-3-pyridinamine
(2-Methyl-6-trifluoromethylpyridin-3-yl)amine
Identifiers:
SMILES:
Cc1nc(C(F)(F)F)ccc1N
InChI:
InChI=1S/C7H7F3N2/c1-4-5(11)2-3-6(12-4)7(8,9)10/h2-3H,11H2,1H3
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 |
| 176.14100000000002 g/mol | RDKit | |
| 176.056132884 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1N=C(C(N)=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7F3N2/c1-4-5(11)2-3-6(12-4)7(8,9)10/h2-3H,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FUJKUIAVFVGTGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-6-(trifluoromethyl)-3-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 |
| LogP | 1.9910199999999998 | RDKit |
| Molar Refractivity | 38.38840000000001 | RDKit |
