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Molecule
4-Ethyl-5-Fluoropyrimidine
CAS: 137234-88-9 · C6H7FN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 137234-88-9
- Molecular Formula
- C6H7FN2
- Molecular Mass
- 126.13 g/mol
Identifiers
CAS Registry Number
137234-88-9
SMILES
CCc1ncncc1F
InChI Key
AYZDRTRWCASUFO-UHFFFAOYSA-N
InChI
InChI=1S/C6H7FN2/c1-2-6-5(7)3-8-4-9-6/h3-4H,2H2,1H3
Names and Synonyms
- 4-Ethyl-5-Fluoropyrimidine Systematic Name
- Pyrimidine, 4-ethyl-5-fluoro- Synonym
- 4-Ethyl-5-fluoropyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.13 g/mol | CAS Common Chemistry |
| 126.13399999999999 g/mol | RDKit | |
| 126.134 g/mol | RDKit | |
| Canonical SMILES | FC=1C=NC=NC1CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H7FN2/c1-2-6-5(7)3-8-4-9-6/h3-4H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AYZDRTRWCASUFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Ethyl-5-fluoropyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 1.1781 | RDKit |
| Molar Refractivity | 31.36799999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 126.05932644399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
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 = 126.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7FN2.
