Back to Search
Molecule
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
Identifiers
CAS Registry Number
175277-89-1
SMILES
N#Cc1cccnc1OCC(F)(F)F
InChI Key
ZTQQMHFXDKEKHR-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3N2O/c9-8(10,11)5-14-7-6(4-12)2-1-3-13-7/h1-3H,5H2
Names and Synonyms
- 2-(2,2,2-Trifluoroethoxy)-3-Pyridinecarbonitrile Synonym
- 3-Pyridinecarbonitrile, 2-(2,2,2-trifluoroethoxy)- Synonym
- 2-(2,2,2-Trifluoroethoxy)-3-pyridinecarbonitrile Synonym
- 2-(2,2,2-Trifluoroethoxy)nicotinonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.14 g/mol | CAS Common Chemistry |
| 202.13499999999993 g/mol | RDKit | |
| 202.135 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 |
| 1.8944 | RDKit | |
| Molar Refractivity | 40.502 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 202.03539744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 202.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F3N2O.
