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Molecule
3,5-Dichloro-2,6-Difluoro-4-Pyridinamine
CAS: 2840-00-8 · C5H2Cl2F2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2840-00-8
- Molecular Formula
- C5H2Cl2F2N2
- Molecular Mass
- 198.99 g/mol
Identifiers
CAS Registry Number
2840-00-8
SMILES
Nc1c(Cl)c(F)nc(F)c1Cl
InChI Key
BEGINUFBBRTGBH-UHFFFAOYSA-N
InChI
InChI=1S/C5H2Cl2F2N2/c6-1-3(10)2(7)5(9)11-4(1)8/h(H2,10,11)
Names and Synonyms
- 3,5-Dichloro-2,6-Difluoro-4-Pyridinamine Systematic Name
- 4-Pyridinamine, 3,5-dichloro-2,6-difluoro- Synonym
- Pyridine, 4-amino-3,5-dichloro-2,6-difluoro- Synonym
- 3,5-Dichloro-2,6-difluoro-4-pyridinamine Synonym
- 4-Amino-3,5-dichloro-2,6-difluoropyridine Synonym
- 4-Amino-3,5-dichlorodifluoropyridine Synonym
- 3,5-Dichloro-2,6-difluoropyrid-4-ylamine Synonym
- 2,6-Difluoro-3,5-dichloro-4-aminopyridine Synonym
- (3,5-Dichloro-2,6-difluoropyridin-4-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.99 g/mol | CAS Common Chemistry |
| 198.987 g/mol | RDKit | |
| 198.981 g/mol | chempirical lib | |
| Boiling Point | 112-113 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1N=C(F)C(Cl)=C(N)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5H2Cl2F2N2/c6-1-3(10)2(7)5(9)11-4(1)8/h(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BEGINUFBBRTGBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-113 °C | CAS Common Chemistry |
| Name | 3,5-Dichloro-2,6-difluoro-4-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.2488 | RDKit |
| Molar Refractivity | 38.5854 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 197.956309864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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 = 198.99 g/mol. Edit any field — others recompute live.
