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Molecule
3-Bromo-5-Fluoro-2-Pyridinamine
CAS: 869557-43-7 · C5H4BrFN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 869557-43-7
- Molecular Formula
- C5H4BrFN2
- Molecular Mass
- 191.00 g/mol
Identifiers
CAS Registry Number
869557-43-7
SMILES
Nc1ncc(F)cc1Br
InChI Key
KXSQMCRVUAALNE-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BrFN2/c6-4-1-3(7)2-9-5(4)8/h1-2H,(H2,8,9)
Names and Synonyms
- 3-Bromo-5-Fluoro-2-Pyridinamine Systematic Name
- 2-Pyridinamine, 3-bromo-5-fluoro- Synonym
- 3-Bromo-5-fluoro-2-pyridinamine Synonym
- 3-Bromo-5-fluoropyridin-2-amine Synonym
- 2-Amino-3-bromo-5-fluoropyridine Synonym
- (3-Bromo-5-fluoropyridin-2-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.00 g/mol | CAS Common Chemistry |
| 191.003 g/mol | RDKit | |
| Canonical SMILES | FC1=CN=C(N)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BrFN2/c6-4-1-3(7)2-9-5(4)8/h1-2H,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=KXSQMCRVUAALNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-5-fluoro-2-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| 38.38 Ų | chempirical lib | |
| LogP | 1.5654 | RDKit |
| Molar Refractivity | 36.3074 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.954188448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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 = 191.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4BrFN2.
