About 1-[4-bromo-6-(bromomethyl)-2-pyridinyl]ethanone;1-[4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone
1-[4-bromo-6-(bromomethyl)-2-pyridinyl]ethanone;1-[4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone (PubChem CID 159200664) has the molecular formula C23H17Br3ClF3N2O3
and a molecular weight of 701.56 g/mol. Its IUPAC name is 1-[4-bromo-6-(bromomethyl)-2-pyridinyl]ethanone;1-[4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone.
Molecular Properties
| Compound Name | 1-[4-bromo-6-(bromomethyl)-2-pyridinyl]ethanone;1-[4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone |
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| PubChem CID | 159200664 |
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| Molecular Formula | C23H17Br3ClF3N2O3 |
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| Molecular Weight | 701.56 g/mol |
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| Exact Mass | 697.84 |
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| IUPAC Name | 1-[4-bromo-6-(bromomethyl)-2-pyridinyl]ethanone;1-[4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone |
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| SMILES | CC(=O)c1cc(Br)cc(CBr)n1.CC(=O)c1cc(Br)cc(COc2ccc(C(F)(F)F)cc2Cl)n1 |
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| InChI | InChI=1S/C15H10BrClF3NO2.C8H7Br2NO/c1-8(22)13-6-10(16)5-11(21-13)7-23-14-3-2-9(4-12(14)17)15(18,19)20;1-5(12)8-3-6(10)2-7(4-9)11-8/h2-6H,7H2,1H3;2-3H,4H2,1H3 |
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| InChIKey | KPFZVOIMGVGBBU-UHFFFAOYSA-N |
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| XLogP | 8.24 |
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| TPSA | 69.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 701.56 |
| LogP ≤ 5 | 8.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-bromo-6-(bromomethyl)-2-pyridinyl]ethanone;1-[4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[4-bromo-6-(bromomethyl)-2-pyridinyl]ethanone;1-[4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone (CID 159200664) is 1-[4-bromo-6-(bromomethyl)-2-pyridinyl]ethanone;1-[4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[4-bromo-6-(bromomethyl)-2-pyridinyl]ethanone;1-[4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[4-bromo-6-(bromomethyl)-2-pyridinyl]ethanone;1-[4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone is CC(=O)c1cc(Br)cc(CBr)n1.CC(=O)c1cc(Br)cc(COc2ccc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 1-[4-bromo-6-(bromomethyl)-2-pyridinyl]ethanone;1-[4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone?
The InChIKey is KPFZVOIMGVGBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClF3NO2.C8H7Br2NO/c1-8(22)13-6-10(16)5-11(21-13)7-23-14-3-2-9(4-12(14)17)15(18,19)20;1-5(12)8-3-6(10)2-7(4-9)11-8/h2-6H,7H2,1H3;2-3H,4H2,1H3.
What are the key properties of 1-[4-bromo-6-(bromomethyl)-2-pyridinyl]ethanone;1-[4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone?
1-[4-bromo-6-(bromomethyl)-2-pyridinyl]ethanone;1-[4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone has a molecular weight of 701.56 g/mol, XLogP of 8.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-6-(bromomethyl)-2-pyridinyl]ethanone;1-[4-bromo-6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 159200664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).