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Molecule
5-Bromo-3-[(1R)-1-(2,6-Dichloro-3-Fluorophenyl)Ethoxy]-2-Pyridinamine
CAS: 877399-00-3 · C13H10BrCl2FN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 877399-00-3
- Molecular Formula
- C13H10BrCl2FN2O
- Molecular Mass
- 380.04 g/mol
Identifiers
CAS Registry Number
877399-00-3
SMILES
C[C@@H](Oc1cc(Br)cnc1N)c1c(Cl)ccc(F)c1Cl
InChI Key
URFUZAZEKBBCEY-ZCFIWIBFSA-N
InChI
InChI=1S/C13H10BrCl2FN2O/c1-6(11-8(15)2-3-9(17)12(11)16)20-10-4-7(14)5-19-13(10)18/h2-6H,1H3,(H2,18,19)/t6-/m1/s1
Names and Synonyms
- 5-Bromo-3-[(1R)-1-(2,6-Dichloro-3-Fluorophenyl)Ethoxy]-2-Pyridinamine Systematic Name
- 2-Pyridinamine, 5-bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]- Synonym
- 5-Bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinamine Synonym
- [5-Bromo-3-[1(R)-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-yl]amine Synonym
- [5-Bromo-3-[[(R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]oxy]pyridin-2-yl]amine Synonym
- (R)-5-Bromo-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine Synonym
- (R)-5-Bromo-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.04 g/mol | CAS Common Chemistry |
| 380.0440000000001 g/mol | RDKit | |
| 380.044 g/mol | RDKit | |
| 380.038 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(Cl)C(=C1Cl)C(OC2=CC(Br)=CN=C2N)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H10BrCl2FN2O/c1-6(11-8(15)2-3-9(17)12(11)16)20-10-4-7(14)5-19-13(10)18/h2-6H,1H3,(H2,18,19)/t6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=URFUZAZEKBBCEY-ZCFIWIBFSA-N | CAS Common Chemistry |
| Melting Point | 103 °C | CAS Common Chemistry |
| Name | 5-Bromo-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.14 Ų | RDKit |
| 47.61 Ų | chempirical lib | |
| LogP | 5.012200000000002 | RDKit |
| 5.0122 | RDKit | |
| Molar Refractivity | 81.81240000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 377.93375862 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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6
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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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.
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MW = 380.04 g/mol. Edit any field — others recompute live.
