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Molecule
4-Iodo-2-(Trifluoromethyl)Pyridine
CAS: 590371-73-6 · C6H3F3IN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 590371-73-6
- Molecular Formula
- C6H3F3IN
- Molecular Mass
- 273.00 g/mol
Identifiers
CAS Registry Number
590371-73-6
SMILES
FC(F)(F)c1cc(I)ccn1
InChI Key
OYQSAEIWDLIZHC-UHFFFAOYSA-N
InChI
InChI=1S/C6H3F3IN/c7-6(8,9)5-3-4(10)1-2-11-5/h1-3H
Names and Synonyms
- 4-Iodo-2-(Trifluoromethyl)Pyridine Synonym
- Pyridine, 4-iodo-2-(trifluoromethyl)- Synonym
- 4-Iodo-2-(trifluoromethyl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.00 g/mol | CAS Common Chemistry |
| 272.995 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=NC=CC(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3F3IN/c7-6(8,9)5-3-4(10)1-2-11-5/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=OYQSAEIWDLIZHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24-26 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 4-Iodo-2-(trifluoromethyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.705000000000001 | RDKit |
| 2.705 | RDKit | |
| 2.76 | chempirical lib | |
| Molar Refractivity | 41.956 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 272.92623175600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| 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.
External Resources
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MW = 273.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3F3IN.
