3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]-1-azabicyclo[2.2.2]octane

C19H27BFNO2S — CID 171114051

About 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]-1-azabicyclo[2.2.2]octane

3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]-1-azabicyclo[2.2.2]octane (PubChem CID 171114051) has the molecular formula C19H27BFNO2S and a molecular weight of 363.31 g/mol. Its IUPAC name is 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]-1-azabicyclo[2.2.2]octane
• PubChem CID: 171114051
• Molecular Formula: C19H27BFNO2S
• Molecular Weight: 363.31 g/mol
• Exact Mass: 363.18
• IUPAC Name: 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]-1-azabicyclo[2.2.2]octane
• SMILES: CC1(C)OB(C(F)=C(c2cccs2)C2CN3CCC2CC3)OC1(C)C
• InChI: InChI=1S/C19H27BFNO2S/c1-18(2)19(3,4)24-20(23-18)17(21)16(15-6-5-11-25-15)14-12-22-9-7-13(14)8-10-22/h5-6,11,13-14H,7-10,12H2,1-4H3
• InChIKey: KSCIQIVSGKVRTB-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 21.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.31
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]-1-azabicyclo[2.2.2]octane?

The IUPAC name of 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]-1-azabicyclo[2.2.2]octane (CID 171114051) is 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]-1-azabicyclo[2.2.2]octane.

What is the SMILES notation for 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]-1-azabicyclo[2.2.2]octane?

The canonical SMILES for 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]-1-azabicyclo[2.2.2]octane is CC1(C)OB(C(F)=C(c2cccs2)C2CN3CCC2CC3)OC1(C)C.

What is the InChIKey of 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]-1-azabicyclo[2.2.2]octane?

The InChIKey is KSCIQIVSGKVRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BFNO2S/c1-18(2)19(3,4)24-20(23-18)17(21)16(15-6-5-11-25-15)14-12-22-9-7-13(14)8-10-22/h5-6,11,13-14H,7-10,12H2,1-4H3.

What are the key properties of 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]-1-azabicyclo[2.2.2]octane?

3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 363.31 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 171114051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).