About 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid
2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid (PubChem CID 160771424) has the molecular formula C26H20BBr2F4IO4
and a molecular weight of 769.96 g/mol. Its IUPAC name is 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid.
Molecular Properties
| Compound Name | 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid |
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| PubChem CID | 160771424 |
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| Molecular Formula | C26H20BBr2F4IO4 |
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| Molecular Weight | 769.96 g/mol |
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| Exact Mass | 767.88 |
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| IUPAC Name | 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid |
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| SMILES | COc1ccc(-c2cc(F)c(Br)c(F)c2)cc1.COc1ccc(B(O)O)cc1.Fc1cc(I)cc(F)c1Br |
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| InChI | InChI=1S/C13H9BrF2O.C7H9BO3.C6H2BrF2I/c1-17-10-4-2-8(3-5-10)9-6-11(15)13(14)12(16)7-9;1-11-7-4-2-6(3-5-7)8(9)10;7-6-4(8)1-3(10)2-5(6)9/h2-7H,1H3;2-5,9-10H,1H3;1-2H |
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| InChIKey | RZJGBHVWLDHYII-UHFFFAOYSA-N |
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| XLogP | 7.11 |
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| TPSA | 58.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 769.96 |
| LogP ≤ 5 | 7.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid?
The IUPAC name of 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid (CID 160771424) is 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid.
What is the SMILES notation for 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid?
The canonical SMILES for 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid is COc1ccc(-c2cc(F)c(Br)c(F)c2)cc1.COc1ccc(B(O)O)cc1.Fc1cc(I)cc(F)c1Br.
What is the InChIKey of 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid?
The InChIKey is RZJGBHVWLDHYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2O.C7H9BO3.C6H2BrF2I/c1-17-10-4-2-8(3-5-10)9-6-11(15)13(14)12(16)7-9;1-11-7-4-2-6(3-5-7)8(9)10;7-6-4(8)1-3(10)2-5(6)9/h2-7H,1H3;2-5,9-10H,1H3;1-2H.
What are the key properties of 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid?
2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid has a molecular weight of 769.96 g/mol, XLogP of 7.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-difluoro-5-iodobenzene;2-bromo-1,3-difluoro-5-(4-methoxyphenyl)benzene;(4-methoxyphenyl)boronic acid is sourced from PubChem (CID 160771424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).