About [1-[3-[4-(trifluoromethyl)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
[1-[3-[4-(trifluoromethyl)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (PubChem CID 155540312) has the molecular formula C31H33BrF3NO3
and a molecular weight of 604.51 g/mol. Its IUPAC name is [1-[3-[4-(trifluoromethyl)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.
Molecular Properties
| Compound Name | [1-[3-[4-(trifluoromethyl)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide |
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| PubChem CID | 155540312 |
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| Molecular Formula | C31H33BrF3NO3 |
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| Molecular Weight | 604.51 g/mol |
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| Exact Mass | 603.16 |
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| IUPAC Name | [1-[3-[4-(trifluoromethyl)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide |
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| SMILES | O=C(OC1C[N+]2(CCCc3ccc(C(F)(F)F)cc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-] |
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| InChI | InChI=1S/C31H33F3NO3.BrH/c32-31(33,34)27-15-13-23(14-16-27)8-7-19-35-20-17-24(18-21-35)28(22-35)38-29(36)30(37,25-9-3-1-4-10-25)26-11-5-2-6-12-26;/h1-6,9-16,24,28,37H,7-8,17-22H2;1H/q+1;/p-1 |
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| InChIKey | KXWWBUJEPQLCIV-UHFFFAOYSA-M |
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| XLogP | 2.73 |
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| TPSA | 46.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 604.51 |
| LogP ≤ 5 | 2.73 |
| H-Bond Donors ≤ 5 | 1 |
| 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 [1-[3-[4-(trifluoromethyl)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
The IUPAC name of [1-[3-[4-(trifluoromethyl)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (CID 155540312) is [1-[3-[4-(trifluoromethyl)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.
What is the SMILES notation for [1-[3-[4-(trifluoromethyl)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
The canonical SMILES for [1-[3-[4-(trifluoromethyl)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is O=C(OC1C[N+]2(CCCc3ccc(C(F)(F)F)cc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [1-[3-[4-(trifluoromethyl)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
The InChIKey is KXWWBUJEPQLCIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H33F3NO3.BrH/c32-31(33,34)27-15-13-23(14-16-27)8-7-19-35-20-17-24(18-21-35)28(22-35)38-29(36)30(37,25-9-3-1-4-10-25)26-11-5-2-6-12-26;/h1-6,9-16,24,28,37H,7-8,17-22H2;1H/q+1;/p-1.
What are the key properties of [1-[3-[4-(trifluoromethyl)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
[1-[3-[4-(trifluoromethyl)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide has a molecular weight of 604.51 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-(trifluoromethyl)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is sourced from PubChem (CID 155540312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).