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Molecule
2-Ethoxy-6-(2,2,2-Trifluoroethoxy)Benzonitrile
CAS: 175204-04-3 · C11H10F3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175204-04-3
- Molecular Formula
- C11H10F3NO2
- Molecular Mass
- 245.20 g/mol
Identifiers
CAS Registry Number
175204-04-3
SMILES
CCOc1cccc(OCC(F)(F)F)c1C#N
InChI Key
YZBRNALJPGILPM-UHFFFAOYSA-N
InChI
InChI=1S/C11H10F3NO2/c1-2-16-9-4-3-5-10(8(9)6-15)17-7-11(12,13)14/h3-5H,2,7H2,1H3
Names and Synonyms
- 2-Ethoxy-6-(2,2,2-Trifluoroethoxy)Benzonitrile Synonym
- Benzonitrile, 2-ethoxy-6-(2,2,2-trifluoroethoxy)- Synonym
- 2-Ethoxy-6-(2,2,2-trifluoroethoxy)benzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.20 g/mol | CAS Common Chemistry |
| 245.19999999999993 g/mol | RDKit | |
| 245.2 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(OCC)=CC=CC1OCC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C11H10F3NO2/c1-2-16-9-4-3-5-10(8(9)6-15)17-7-11(12,13)14/h3-5H,2,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YZBRNALJPGILPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethoxy-6-(2,2,2-trifluoroethoxy)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.25 Ų | RDKit |
| LogP | 2.898080000000001 | RDKit |
| 2.8981 | RDKit | |
| Molar Refractivity | 53.87600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 245.06636322 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 245.20 g/mol. Edit any field — others recompute live.
