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Molecule
5-Fluoro-2-Pyrimidinecarbonitrile
CAS: 38275-55-7 · C5H2FN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38275-55-7
- Molecular Formula
- C5H2FN3
- Molecular Mass
- 123.09 g/mol
Identifiers
CAS Registry Number
38275-55-7
SMILES
N#Cc1ncc(F)cn1
InChI Key
GAIUVAWQVCEHIS-UHFFFAOYSA-N
InChI
InChI=1S/C5H2FN3/c6-4-2-8-5(1-7)9-3-4/h2-3H
Names and Synonyms
- 5-Fluoro-2-Pyrimidinecarbonitrile Synonym
- 2-Pyrimidinecarbonitrile, 5-fluoro- Synonym
- 5-Fluoro-2-pyrimidinecarbonitrile Synonym
- 2-Cyano-5-fluoropyrimidine Synonym
- 5-Fluoropyrimidine-2-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.09 g/mol | CAS Common Chemistry |
| 123.08999999999999 g/mol | RDKit | |
| Canonical SMILES | N#CC1=NC=C(F)C=N1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H2FN3/c6-4-2-8-5(1-7)9-3-4/h2-3H | CAS Common Chemistry |
| InChI Key | InChIKey=GAIUVAWQVCEHIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Fluoro-2-pyrimidinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.57 Ų | RDKit |
| LogP | 0.48738 | RDKit |
| 0.4874 | RDKit | |
| Molar Refractivity | 26.705 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 123.023275284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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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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 = 123.09 g/mol. Edit any field — others recompute live.
