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

C29H27BrF3NO3 — CID 70673754

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 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-(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).