4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole

C₁₅H₂₃BFN₃O₃ — CID 171110711

About 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole (PubChem CID 171110711) has the molecular formula C₁₅H₂₃BFN₃O₃ and a molecular weight of 323.18 g/mol. Its IUPAC name is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole.

Molecular Properties

• Compound Name: 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole
• PubChem CID: 171110711
• Molecular Formula: C₁₅H₂₃BFN₃O₃
• Molecular Weight: 323.18 g/mol
• Exact Mass: 323.18
• IUPAC Name: 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole
• SMILES: CC1(C)OB(C(F)=Cc2cn(CC3CCCO3)nn2)OC1(C)C
• InChI: InChI=1S/C15H23BFN3O3/c1-14(2)15(3,4)23-16(22-14)13(17)8-11-9-20(19-18-11)10-12-6-5-7-21-12/h8-9,12H,5-7,10H2,1-4H3
• InChIKey: YKGAKINSSXOGOZ-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 58.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.18
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole?

The IUPAC name of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole (CID 171110711) is 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole.

What is the SMILES notation for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole?

The canonical SMILES for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole is CC1(C)OB(C(F)=Cc2cn(CC3CCCO3)nn2)OC1(C)C.

What is the InChIKey of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole?

The InChIKey is YKGAKINSSXOGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BFN3O3/c1-14(2)15(3,4)23-16(22-14)13(17)8-11-9-20(19-18-11)10-12-6-5-7-21-12/h8-9,12H,5-7,10H2,1-4H3.

What are the key properties of 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole?

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole has a molecular weight of 323.18 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxolan-2-ylmethyl)triazole is sourced from PubChem (CID 171110711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171110711 — identifiers, structure, computed properties (public domain)

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