About bis(3-fluorophenyl)methyl 1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide
bis(3-fluorophenyl)methyl 1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide (PubChem CID 70673754) has the molecular formula C29H27BrF3NO3
and a molecular weight of 574.44 g/mol. Its IUPAC name is bis(3-fluorophenyl)methyl 1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide.
Molecular Properties
| Compound Name | bis(3-fluorophenyl)methyl 1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide |
|---|
| PubChem CID | 70673754 |
|---|
| Molecular Formula | C29H27BrF3NO3 |
|---|
| Molecular Weight | 574.44 g/mol |
|---|
| Exact Mass | 573.11 |
|---|
| IUPAC Name | bis(3-fluorophenyl)methyl 1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide |
|---|
| SMILES | O=C(C[N+]12CCC(CC1)C(C(=O)OC(c1cccc(F)c1)c1cccc(F)c1)C2)c1ccccc1F.[Br-] |
|---|
| InChI | InChI=1S/C29H27F3NO3.BrH/c30-22-7-3-5-20(15-22)28(21-6-4-8-23(31)16-21)36-29(35)25-17-33(13-11-19(25)12-14-33)18-27(34)24-9-1-2-10-26(24)32;/h1-10,15-16,19,25,28H,11-14,17-18H2;1H/q+1;/p-1 |
|---|
| InChIKey | HPISMWWFPRVNLL-UHFFFAOYSA-M |
|---|
| XLogP | 2.48 |
|---|
| TPSA | 43.37 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| 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'} |
|---|
Analyze bis(3-fluorophenyl)methyl 1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of bis(3-fluorophenyl)methyl 1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide?
The IUPAC name of bis(3-fluorophenyl)methyl 1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide (CID 70673754) is bis(3-fluorophenyl)methyl 1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide.
What is the SMILES notation for bis(3-fluorophenyl)methyl 1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide?
The canonical SMILES for bis(3-fluorophenyl)methyl 1-[2-(2-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)c1ccccc1F.[Br-].
What is the InChIKey of bis(3-fluorophenyl)methyl 1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide?
The InChIKey is HPISMWWFPRVNLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H27F3NO3.BrH/c30-22-7-3-5-20(15-22)28(21-6-4-8-23(31)16-21)36-29(35)25-17-33(13-11-19(25)12-14-33)18-27(34)24-9-1-2-10-26(24)32;/h1-10,15-16,19,25,28H,11-14,17-18H2;1H/q+1;/p-1.
What are the key properties of bis(3-fluorophenyl)methyl 1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide?
bis(3-fluorophenyl)methyl 1-[2-(2-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-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide is sourced from PubChem (CID 70673754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).