bis(3-fluorophenyl)methyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide

C29H27BrF3NO3 — CID 89106478

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
• PubChem CID: 89106478
• Molecular Formula: C29H27BrF3NO3
• Molecular Weight: 574.44 g/mol
• Exact Mass: 573.11
• IUPAC Name: bis(3-fluorophenyl)methyl 1-[2-(4-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)c1ccc(F)cc1.[Br-]
• 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
• InChIKey: MYHLRVHRIVNPAH-UHFFFAOYSA-M
• XLogP: 2.48
• TPSA: 43.37 Ų
• 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'}

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).