1-[3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]azetidin-1-yl]propan-1-one

C16H24BFN4O3 — CID 171110653

About 1-[3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]azetidin-1-yl]propan-1-one

1-[3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]azetidin-1-yl]propan-1-one (PubChem CID 171110653) has the molecular formula C16H24BFN4O3 and a molecular weight of 350.20 g/mol. Its IUPAC name is 1-[3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]azetidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]azetidin-1-yl]propan-1-one
• PubChem CID: 171110653
• Molecular Formula: C16H24BFN4O3
• Molecular Weight: 350.20 g/mol
• Exact Mass: 350.19
• IUPAC Name: 1-[3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]azetidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CC(n2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1
• InChI: InChI=1S/C16H24BFN4O3/c1-6-14(23)21-9-12(10-21)22-8-11(19-20-22)7-13(18)17-24-15(2,3)16(4,5)25-17/h7-8,12H,6,9-10H2,1-5H3
• InChIKey: PRCAHIMBOFINCK-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.20
LogP ≤ 5	2.01
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 1-[3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]azetidin-1-yl]propan-1-one?

The IUPAC name of 1-[3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]azetidin-1-yl]propan-1-one (CID 171110653) is 1-[3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]azetidin-1-yl]propan-1-one.

What is the SMILES notation for 1-[3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]azetidin-1-yl]propan-1-one?

The canonical SMILES for 1-[3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]azetidin-1-yl]propan-1-one is CCC(=O)N1CC(n2cc(C=C(F)B3OC(C)(C)C(C)(C)O3)nn2)C1.

What is the InChIKey of 1-[3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]azetidin-1-yl]propan-1-one?

The InChIKey is PRCAHIMBOFINCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BFN4O3/c1-6-14(23)21-9-12(10-21)22-8-11(19-20-22)7-13(18)17-24-15(2,3)16(4,5)25-17/h7-8,12H,6,9-10H2,1-5H3.

What are the key properties of 1-[3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]azetidin-1-yl]propan-1-one?

1-[3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]azetidin-1-yl]propan-1-one has a molecular weight of 350.20 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazol-1-yl]azetidin-1-yl]propan-1-one is sourced from PubChem (CID 171110653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).