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2-Oxo-3-(Trifluoromethyl)-1(2H)-Pyridinepropanenitrile
CAS: 175277-60-8 | C9H7F3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175277-60-8
Molecular Formula:
C9H7F3N2O
Molecular Mass:
216.16 g/mol
Names and Synonyms:
2-Oxo-3-(Trifluoromethyl)-1(2H)-Pyridinepropanenitrile
1(2H)-Pyridinepropanenitrile, 2-oxo-3-(trifluoromethyl)-
2-Oxo-3-(trifluoromethyl)-1(2H)-pyridinepropanenitrile
Identifiers:
SMILES:
N#CCCn1cccc(C(F)(F)F)c1=O
InChI:
InChI=1S/C9H7F3N2O/c10-9(11,12)7-3-1-5-14(8(7)15)6-2-4-13/h1,3,5H,2,6H2
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 |
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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 | 216.16 g/mol | CAS Common Chemistry |
| 216.16199999999992 g/mol | RDKit | |
| 216.051047504 g/mol | RDKit | |
| Canonical SMILES | N#CCCN1C=CC=C(C1=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F3N2O/c10-9(11,12)7-3-1-5-14(8(7)15)6-2-4-13/h1,3,5H,2,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CQBBWSPMEJVWQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Oxo-3-(trifluoromethyl)-1(2H)-pyridinepropanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.79 Ų | RDKit |
| LogP | 1.78078 | RDKit |
| Molar Refractivity | 45.93400000000001 | RDKit |
