About bis(3-fluorophenyl)methyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide
bis(3-fluorophenyl)methyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide (PubChem CID 89106478) has the molecular formula C29H27BrF3NO3
and a molecular weight of 574.44 g/mol. Its IUPAC name is bis(3-fluorophenyl)methyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide.
Molecular Properties
| Compound Name | bis(3-fluorophenyl)methyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide |
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| PubChem CID | 89106478 |
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| Molecular Formula | C29H27BrF3NO3 |
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| Molecular Weight | 574.44 g/mol |
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| Exact Mass | 573.11 |
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| IUPAC Name | bis(3-fluorophenyl)methyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide |
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| SMILES | O=C(C[N+]12CCC(CC1)C(C(=O)OC(c1cccc(F)c1)c1cccc(F)c1)C2)c1ccc(F)cc1.[Br-] |
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| InChI | InChI=1S/C29H27F3NO3.BrH/c30-23-9-7-20(8-10-23)27(34)18-33-13-11-19(12-14-33)26(17-33)29(35)36-28(21-3-1-5-24(31)15-21)22-4-2-6-25(32)16-22;/h1-10,15-16,19,26,28H,11-14,17-18H2;1H/q+1;/p-1 |
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| InChIKey | MYHLRVHRIVNPAH-UHFFFAOYSA-M |
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| XLogP | 2.48 |
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| TPSA | 43.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 574.44 |
| LogP ≤ 5 | 2.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(3-fluorophenyl)methyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide?
The IUPAC name of bis(3-fluorophenyl)methyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide (CID 89106478) is bis(3-fluorophenyl)methyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide.
What is the SMILES notation for bis(3-fluorophenyl)methyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide?
The canonical SMILES for bis(3-fluorophenyl)methyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide is O=C(C[N+]12CCC(CC1)C(C(=O)OC(c1cccc(F)c1)c1cccc(F)c1)C2)c1ccc(F)cc1.[Br-].
What is the InChIKey of bis(3-fluorophenyl)methyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide?
The InChIKey is MYHLRVHRIVNPAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H27F3NO3.BrH/c30-23-9-7-20(8-10-23)27(34)18-33-13-11-19(12-14-33)26(17-33)29(35)36-28(21-3-1-5-24(31)15-21)22-4-2-6-25(32)16-22;/h1-10,15-16,19,26,28H,11-14,17-18H2;1H/q+1;/p-1.
What are the key properties of bis(3-fluorophenyl)methyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide?
bis(3-fluorophenyl)methyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide has a molecular weight of 574.44 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-fluorophenyl)methyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide is sourced from PubChem (CID 89106478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).