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Molecule
2-Methoxy-5-(Trifluoromethyl)Pyridine
CAS: 175277-45-9 · C7H6F3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175277-45-9
- Molecular Formula
- C7H6F3NO
- Molecular Mass
- 177.13 g/mol
Identifiers
CAS Registry Number
175277-45-9
SMILES
COc1ccc(C(F)(F)F)cn1
InChI Key
KNIGTEGBOBDGKP-UHFFFAOYSA-N
InChI
InChI=1S/C7H6F3NO/c1-12-6-3-2-5(4-11-6)7(8,9)10/h2-4H,1H3
Names and Synonyms
- 2-Methoxy-5-(Trifluoromethyl)Pyridine Synonym
- Pyridine, 2-methoxy-5-(trifluoromethyl)- Synonym
- 2-Methoxy-5-(trifluoromethyl)pyridine Synonym
- 2-Methoxy-5-trifluoromethylpyridine Synonym
- 5-Trifluoromethyl-2-methoxypyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.13 g/mol | CAS Common Chemistry |
| 177.125 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CN=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3NO/c1-12-6-3-2-5(4-11-6)7(8,9)10/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KNIGTEGBOBDGKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methoxy-5-(trifluoromethyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.12 Ų | RDKit |
| 21.59 Ų | chempirical lib | |
| LogP | 2.109 | RDKit |
| 1.93 | chempirical lib | |
| Molar Refractivity | 35.79100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 177.040148472 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 177.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6F3NO.
