About (5-bromo-1-benzofuran-2-yl)boronic acid;5-bromo-2-(4-bromo-3-fluorophenyl)-1-benzofuran;1-bromo-2-fluoro-4-methylbenzene
(5-bromo-1-benzofuran-2-yl)boronic acid;5-bromo-2-(4-bromo-3-fluorophenyl)-1-benzofuran;1-bromo-2-fluoro-4-methylbenzene (PubChem CID 167697935) has the molecular formula C29H19BBr4F2O4
and a molecular weight of 799.89 g/mol. Its IUPAC name is (5-bromo-1-benzofuran-2-yl)boronic acid;5-bromo-2-(4-bromo-3-fluorophenyl)-1-benzofuran;1-bromo-2-fluoro-4-methylbenzene.
Molecular Properties
| Compound Name | (5-bromo-1-benzofuran-2-yl)boronic acid;5-bromo-2-(4-bromo-3-fluorophenyl)-1-benzofuran;1-bromo-2-fluoro-4-methylbenzene |
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| PubChem CID | 167697935 |
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| Molecular Formula | C29H19BBr4F2O4 |
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| Molecular Weight | 799.89 g/mol |
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| Exact Mass | 795.81 |
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| IUPAC Name | (5-bromo-1-benzofuran-2-yl)boronic acid;5-bromo-2-(4-bromo-3-fluorophenyl)-1-benzofuran;1-bromo-2-fluoro-4-methylbenzene |
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| SMILES | Cc1ccc(Br)c(F)c1.Fc1cc(-c2cc3cc(Br)ccc3o2)ccc1Br.OB(O)c1cc2cc(Br)ccc2o1 |
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| InChI | InChI=1S/C14H7Br2FO.C8H6BBrO3.C7H6BrF/c15-10-2-4-13-9(5-10)7-14(18-13)8-1-3-11(16)12(17)6-8;10-6-1-2-7-5(3-6)4-8(13-7)9(11)12;1-5-2-3-6(8)7(9)4-5/h1-7H;1-4,11-12H;2-4H,1H3 |
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| InChIKey | XYFWNWPOJAGKGF-UHFFFAOYSA-N |
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| XLogP | 9.54 |
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| TPSA | 66.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 799.89 |
| LogP ≤ 5 | 9.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Analyze (5-bromo-1-benzofuran-2-yl)boronic acid;5-bromo-2-(4-bromo-3-fluorophenyl)-1-benzofuran;1-bromo-2-fluoro-4-methylbenzene with MolForge
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Frequently Asked Questions
What is the IUPAC name of (5-bromo-1-benzofuran-2-yl)boronic acid;5-bromo-2-(4-bromo-3-fluorophenyl)-1-benzofuran;1-bromo-2-fluoro-4-methylbenzene?
The IUPAC name of (5-bromo-1-benzofuran-2-yl)boronic acid;5-bromo-2-(4-bromo-3-fluorophenyl)-1-benzofuran;1-bromo-2-fluoro-4-methylbenzene (CID 167697935) is (5-bromo-1-benzofuran-2-yl)boronic acid;5-bromo-2-(4-bromo-3-fluorophenyl)-1-benzofuran;1-bromo-2-fluoro-4-methylbenzene.
What is the SMILES notation for (5-bromo-1-benzofuran-2-yl)boronic acid;5-bromo-2-(4-bromo-3-fluorophenyl)-1-benzofuran;1-bromo-2-fluoro-4-methylbenzene?
The canonical SMILES for (5-bromo-1-benzofuran-2-yl)boronic acid;5-bromo-2-(4-bromo-3-fluorophenyl)-1-benzofuran;1-bromo-2-fluoro-4-methylbenzene is Cc1ccc(Br)c(F)c1.Fc1cc(-c2cc3cc(Br)ccc3o2)ccc1Br.OB(O)c1cc2cc(Br)ccc2o1.
What is the InChIKey of (5-bromo-1-benzofuran-2-yl)boronic acid;5-bromo-2-(4-bromo-3-fluorophenyl)-1-benzofuran;1-bromo-2-fluoro-4-methylbenzene?
The InChIKey is XYFWNWPOJAGKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Br2FO.C8H6BBrO3.C7H6BrF/c15-10-2-4-13-9(5-10)7-14(18-13)8-1-3-11(16)12(17)6-8;10-6-1-2-7-5(3-6)4-8(13-7)9(11)12;1-5-2-3-6(8)7(9)4-5/h1-7H;1-4,11-12H;2-4H,1H3.
What are the key properties of (5-bromo-1-benzofuran-2-yl)boronic acid;5-bromo-2-(4-bromo-3-fluorophenyl)-1-benzofuran;1-bromo-2-fluoro-4-methylbenzene?
(5-bromo-1-benzofuran-2-yl)boronic acid;5-bromo-2-(4-bromo-3-fluorophenyl)-1-benzofuran;1-bromo-2-fluoro-4-methylbenzene has a molecular weight of 799.89 g/mol, XLogP of 9.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-benzofuran-2-yl)boronic acid;5-bromo-2-(4-bromo-3-fluorophenyl)-1-benzofuran;1-bromo-2-fluoro-4-methylbenzene is sourced from PubChem (CID 167697935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).