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Molecule
2-Oxo-3-(Trifluoromethyl)-1(2H)-Pyridinepropanenitrile
CAS: 175277-60-8 · C9H7F3N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175277-60-8
- Molecular Formula
- C9H7F3N2O
- Molecular Mass
- 216.16 g/mol
Identifiers
CAS Registry Number
175277-60-8
SMILES
N#CCCn1cccc(C(F)(F)F)c1=O
InChI Key
CQBBWSPMEJVWQE-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Oxo-3-(Trifluoromethyl)-1(2H)-Pyridinepropanenitrile Synonym
- 1(2H)-Pyridinepropanenitrile, 2-oxo-3-(trifluoromethyl)- Synonym
- 2-Oxo-3-(trifluoromethyl)-1(2H)-pyridinepropanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.16 g/mol | CAS Common Chemistry |
| 216.16199999999992 g/mol | RDKit | |
| 216.162 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 |
| 2 | 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 |
| 1.7808 | RDKit | |
| 1.81 | chempirical lib | |
| Molar Refractivity | 45.93400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 216.051047504 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 216.16 g/mol. Edit any field — others recompute live.
