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

C19H27BFNO2S — CID 171114052

IUPAC3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-ylethenyl]-1-azabicyclo[2.2.2]octane
SMILESCC1(C)OB(C(F)=C(c2ccsc2)C2CN3CCC2CC3)OC1(C)C
InChIInChI=1S/C19H27BFNO2S/c1-18(2)19(3,4)24-20(23-18)17(21)16(14-7-10-25-12-14)15-11-22-8-5-13(15)6-9-22/h7,10,12-13,15H,5-6,8-9,11H2,1-4H3
InChIKeyFPEDCAITYVUEAK-UHFFFAOYSA-N
MW363.31 g/mol
LogP4.40
Rot. Bonds3

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

3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-ylethenyl]-1-azabicyclo[2.2.2]octane (PubChem CID 171114052) 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-3-ylethenyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-ylethenyl]-1-azabicyclo[2.2.2]octane
PubChem CID171114052
Molecular FormulaC19H27BFNO2S
Molecular Weight363.31 g/mol
Exact Mass363.18
IUPAC Name3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-ylethenyl]-1-azabicyclo[2.2.2]octane
SMILESCC1(C)OB(C(F)=C(c2ccsc2)C2CN3CCC2CC3)OC1(C)C
InChIInChI=1S/C19H27BFNO2S/c1-18(2)19(3,4)24-20(23-18)17(21)16(14-7-10-25-12-14)15-11-22-8-5-13(15)6-9-22/h7,10,12-13,15H,5-6,8-9,11H2,1-4H3
InChIKeyFPEDCAITYVUEAK-UHFFFAOYSA-N
XLogP4.40
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.31
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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
4-[2-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-ylethenyl]piperidine
CID 171114083
4-[2-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylethenyl]piperidine
CID 171114457

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-3-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-3-ylethenyl]-1-azabicyclo[2.2.2]octane (CID 171114052) is 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-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-3-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-3-ylethenyl]-1-azabicyclo[2.2.2]octane is CC1(C)OB(C(F)=C(c2ccsc2)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-3-ylethenyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is FPEDCAITYVUEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BFNO2S/c1-18(2)19(3,4)24-20(23-18)17(21)16(14-7-10-25-12-14)15-11-22-8-5-13(15)6-9-22/h7,10,12-13,15H,5-6,8-9,11H2,1-4H3.
What are the key properties of 3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-ylethenyl]-1-azabicyclo[2.2.2]octane?
3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-3-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-3-ylethenyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 171114052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).