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2-(2,2,2-Trifluoroethoxy)-3-Pyridinecarbonitrile
CAS: 175277-89-1 | C8H5F3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175277-89-1
Molecular Formula:
C8H5F3N2O
Molecular Mass:
202.14 g/mol
Names and Synonyms:
2-(2,2,2-Trifluoroethoxy)-3-Pyridinecarbonitrile
3-Pyridinecarbonitrile, 2-(2,2,2-trifluoroethoxy)-
2-(2,2,2-Trifluoroethoxy)-3-pyridinecarbonitrile
2-(2,2,2-Trifluoroethoxy)nicotinonitrile
Identifiers:
SMILES:
N#Cc1cccnc1OCC(F)(F)F
InChI:
InChI=1S/C8H5F3N2O/c9-8(10,11)5-14-7-6(4-12)2-1-3-13-7/h1-3H,5H2
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 | 202.14 g/mol | CAS Common Chemistry |
| 202.13499999999993 g/mol | RDKit | |
| 202.03539744 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=CN=C1OCC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3N2O/c9-8(10,11)5-14-7-6(4-12)2-1-3-13-7/h1-3H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTQQMHFXDKEKHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(2,2,2-Trifluoroethoxy)-3-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.91 Ų | RDKit |
| LogP | 1.89438 | RDKit |
| Molar Refractivity | 40.502 | RDKit |
