[1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

C30H31F3NO4+ — CID 134272436

About [1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

[1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 134272436) has the molecular formula C30H31F3NO4+ and a molecular weight of 526.58 g/mol. Its IUPAC name is [1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

• Compound Name: [1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
• PubChem CID: 134272436
• Molecular Formula: C30H31F3NO4+
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.22
• IUPAC Name: [1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
• SMILES: O=C(OC1C[N+]2(CCOc3cccc(C(F)(F)F)c3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H31F3NO4/c31-30(32,33)25-12-7-13-26(20-25)37-19-18-34-16-14-22(15-17-34)27(21-34)38-28(35)29(36,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-13,20,22,27,36H,14-19,21H2/q+1
• InChIKey: HMJFQRNLTYRRKW-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The IUPAC name of [1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 134272436) is [1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

What is the SMILES notation for [1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The canonical SMILES for [1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is O=C(OC1C[N+]2(CCOc3cccc(C(F)(F)F)c3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.

What is the InChIKey of [1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The InChIKey is HMJFQRNLTYRRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3NO4/c31-30(32,33)25-12-7-13-26(20-25)37-19-18-34-16-14-22(15-17-34)27(21-34)38-28(35)29(36,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-13,20,22,27,36H,14-19,21H2/q+1.

What are the key properties of [1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

[1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 526.58 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 134272436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).