About [2-fluoro-4-(2-fluorophenyl)phenyl]boronic acid;[2-fluoro-4-(4-fluorophenyl)phenyl]-dimethylborane;[2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid;[3-fluoro-4-(4-fluorophenyl)phenyl]-methylborinic acid
[2-fluoro-4-(2-fluorophenyl)phenyl]boronic acid;[2-fluoro-4-(4-fluorophenyl)phenyl]-dimethylborane;[2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid;[3-fluoro-4-(4-fluorophenyl)phenyl]-methylborinic acid (PubChem CID 159022659) has the molecular formula C52H44B4F8O4
and a molecular weight of 928.15 g/mol. Its IUPAC name is [2-fluoro-4-(2-fluorophenyl)phenyl]boronic acid;[2-fluoro-4-(4-fluorophenyl)phenyl]-dimethylborane;[2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid;[3-fluoro-4-(4-fluorophenyl)phenyl]-methylborinic acid.
Molecular Properties
| Compound Name | [2-fluoro-4-(2-fluorophenyl)phenyl]boronic acid;[2-fluoro-4-(4-fluorophenyl)phenyl]-dimethylborane;[2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid;[3-fluoro-4-(4-fluorophenyl)phenyl]-methylborinic acid |
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| PubChem CID | 159022659 |
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| Molecular Formula | C52H44B4F8O4 |
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| Molecular Weight | 928.15 g/mol |
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| Exact Mass | 928.35 |
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| IUPAC Name | [2-fluoro-4-(2-fluorophenyl)phenyl]boronic acid;[2-fluoro-4-(4-fluorophenyl)phenyl]-dimethylborane;[2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid;[3-fluoro-4-(4-fluorophenyl)phenyl]-methylborinic acid |
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| SMILES | CB(C)c1ccc(-c2ccc(F)cc2)cc1F.CB(O)c1ccc(-c2ccc(F)cc2)c(F)c1.CB(O)c1ccc(-c2cccc(F)c2)cc1F.OB(O)c1ccc(-c2ccccc2F)cc1F |
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| InChI | InChI=1S/C14H13BF2.2C13H11BF2O.C12H9BF2O2/c1-15(2)13-8-5-11(9-14(13)17)10-3-6-12(16)7-4-10;1-14(17)10-4-7-12(13(16)8-10)9-2-5-11(15)6-3-9;1-14(17)12-6-5-10(8-13(12)16)9-3-2-4-11(15)7-9;14-11-4-2-1-3-9(11)8-5-6-10(13(16)17)12(15)7-8/h3-9H,1-2H3;2*2-8,17H,1H3;1-7,16-17H |
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| InChIKey | JTWWEYCQCITERZ-UHFFFAOYSA-N |
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| XLogP | 9.81 |
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| TPSA | 80.92 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 68 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 928.15 |
| LogP ≤ 5 | 9.81 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-fluoro-4-(2-fluorophenyl)phenyl]boronic acid;[2-fluoro-4-(4-fluorophenyl)phenyl]-dimethylborane;[2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid;[3-fluoro-4-(4-fluorophenyl)phenyl]-methylborinic acid?
The IUPAC name of [2-fluoro-4-(2-fluorophenyl)phenyl]boronic acid;[2-fluoro-4-(4-fluorophenyl)phenyl]-dimethylborane;[2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid;[3-fluoro-4-(4-fluorophenyl)phenyl]-methylborinic acid (CID 159022659) is [2-fluoro-4-(2-fluorophenyl)phenyl]boronic acid;[2-fluoro-4-(4-fluorophenyl)phenyl]-dimethylborane;[2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid;[3-fluoro-4-(4-fluorophenyl)phenyl]-methylborinic acid.
What is the SMILES notation for [2-fluoro-4-(2-fluorophenyl)phenyl]boronic acid;[2-fluoro-4-(4-fluorophenyl)phenyl]-dimethylborane;[2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid;[3-fluoro-4-(4-fluorophenyl)phenyl]-methylborinic acid?
The canonical SMILES for [2-fluoro-4-(2-fluorophenyl)phenyl]boronic acid;[2-fluoro-4-(4-fluorophenyl)phenyl]-dimethylborane;[2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid;[3-fluoro-4-(4-fluorophenyl)phenyl]-methylborinic acid is CB(C)c1ccc(-c2ccc(F)cc2)cc1F.CB(O)c1ccc(-c2ccc(F)cc2)c(F)c1.CB(O)c1ccc(-c2cccc(F)c2)cc1F.OB(O)c1ccc(-c2ccccc2F)cc1F.
What is the InChIKey of [2-fluoro-4-(2-fluorophenyl)phenyl]boronic acid;[2-fluoro-4-(4-fluorophenyl)phenyl]-dimethylborane;[2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid;[3-fluoro-4-(4-fluorophenyl)phenyl]-methylborinic acid?
The InChIKey is JTWWEYCQCITERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BF2.2C13H11BF2O.C12H9BF2O2/c1-15(2)13-8-5-11(9-14(13)17)10-3-6-12(16)7-4-10;1-14(17)10-4-7-12(13(16)8-10)9-2-5-11(15)6-3-9;1-14(17)12-6-5-10(8-13(12)16)9-3-2-4-11(15)7-9;14-11-4-2-1-3-9(11)8-5-6-10(13(16)17)12(15)7-8/h3-9H,1-2H3;2*2-8,17H,1H3;1-7,16-17H.
What are the key properties of [2-fluoro-4-(2-fluorophenyl)phenyl]boronic acid;[2-fluoro-4-(4-fluorophenyl)phenyl]-dimethylborane;[2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid;[3-fluoro-4-(4-fluorophenyl)phenyl]-methylborinic acid?
[2-fluoro-4-(2-fluorophenyl)phenyl]boronic acid;[2-fluoro-4-(4-fluorophenyl)phenyl]-dimethylborane;[2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid;[3-fluoro-4-(4-fluorophenyl)phenyl]-methylborinic acid has a molecular weight of 928.15 g/mol, XLogP of 9.81, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(2-fluorophenyl)phenyl]boronic acid;[2-fluoro-4-(4-fluorophenyl)phenyl]-dimethylborane;[2-fluoro-4-(3-fluorophenyl)phenyl]-methylborinic acid;[3-fluoro-4-(4-fluorophenyl)phenyl]-methylborinic acid is sourced from PubChem (CID 159022659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).