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Molecule
5-Bromo-4-Fluoro-2-Pyridinamine
CAS: 944401-69-8 · C5H4BrFN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 944401-69-8
- Molecular Formula
- C5H4BrFN2
- Molecular Mass
- 191.00 g/mol
Identifiers
CAS Registry Number
944401-69-8
SMILES
N=c1cc(F)c(Br)c[nH]1
InChI Key
GGHBRLQYBZMEPV-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BrFN2/c6-3-2-9-5(8)1-4(3)7/h1-2H,(H2,8,9)
Names and Synonyms
- 5-Bromo-4-Fluoro-2-Pyridinamine Synonym
- 2-Pyridinamine, 5-bromo-4-fluoro- Synonym
- 5-Bromo-4-fluoro-2-pyridinamine Synonym
- 5-Bromo-4-fluoropyridin-2-amine Synonym
- 2-Amino-5-bromo-4-fluoropyridine Synonym
- 2-Amino-4-fluoro-5-bromopyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.00 g/mol | CAS Common Chemistry |
| 191.00300000000001 g/mol | RDKit | |
| 191.003 g/mol | RDKit | |
| Canonical SMILES | FC1=CC(=NC=C1Br)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BrFN2/c6-3-2-9-5(8)1-4(3)7/h1-2H,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=GGHBRLQYBZMEPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-4-fluoro-2-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 1.3957699999999997 | RDKit |
| 1.3958 | RDKit | |
| 1.27 | chempirical lib | |
| Molar Refractivity | 34.3054 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
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 191.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4BrFN2.
