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3-Bromo-5-Fluoro-2-Pyridinamine
CAS: 869557-43-7 | C5H4BrFN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
869557-43-7
Molecular Formula:
C5H4BrFN2
Molecular Mass:
191.00 g/mol
Names and Synonyms:
3-Bromo-5-Fluoro-2-Pyridinamine
2-Pyridinamine, 3-bromo-5-fluoro-
3-Bromo-5-fluoro-2-pyridinamine
3-Bromo-5-fluoropyridin-2-amine
2-Amino-3-bromo-5-fluoropyridine
(3-Bromo-5-fluoropyridin-2-yl)amine
Identifiers:
SMILES:
Nc1ncc(F)cc1Br
InChI:
InChI=1S/C5H4BrFN2/c6-4-1-3(7)2-9-5(4)8/h1-2H,(H2,8,9)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.00 g/mol | CAS Common Chemistry |
| 191.003 g/mol | RDKit | |
| 189.954188448 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 |
| LogP | 1.5654 | RDKit |
| Molar Refractivity | 36.3074 | RDKit |
