About 1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid
1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid (PubChem CID 158117982) has the molecular formula C32H21BBr3F2O2+
and a molecular weight of 726.04 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid.
Molecular Properties
| Compound Name | 1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid |
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| PubChem CID | 158117982 |
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| Molecular Formula | C32H21BBr3F2O2+ |
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| Molecular Weight | 726.04 g/mol |
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| Exact Mass | 722.91 |
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| IUPAC Name | 1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid |
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| SMILES | Fc1cc(Br)cc(-c2cccc3ccccc23)c1.Fc1cc(Br)cc(Br)c1.OB(O)C1=[C+]C=Cc2ccccc21 |
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| InChI | InChI=1S/C16H10BrF.C10H8BO2.C6H3Br2F/c17-13-8-12(9-14(18)10-13)16-7-3-5-11-4-1-2-6-15(11)16;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;7-4-1-5(8)3-6(9)2-4/h1-10H;1-6,12-13H;1-3H/q;+1; |
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| InChIKey | FRGHJRGFWWUKOL-UHFFFAOYSA-N |
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| XLogP | 9.67 |
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| TPSA | 40.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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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 | 726.04 |
| LogP ≤ 5 | 9.67 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid?
The IUPAC name of 1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid (CID 158117982) is 1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid.
What is the SMILES notation for 1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid?
The canonical SMILES for 1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid is Fc1cc(Br)cc(-c2cccc3ccccc23)c1.Fc1cc(Br)cc(Br)c1.OB(O)C1=[C+]C=Cc2ccccc21.
What is the InChIKey of 1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid?
The InChIKey is FRGHJRGFWWUKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF.C10H8BO2.C6H3Br2F/c17-13-8-12(9-14(18)10-13)16-7-3-5-11-4-1-2-6-15(11)16;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;7-4-1-5(8)3-6(9)2-4/h1-10H;1-6,12-13H;1-3H/q;+1;.
What are the key properties of 1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid?
1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid has a molecular weight of 726.04 g/mol, XLogP of 9.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorophenyl)naphthalene;1,3-dibromo-5-fluorobenzene;2H-naphthalen-2-ylium-1-ylboronic acid is sourced from PubChem (CID 158117982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).