2-(2,2-difluoro-2-iodoethoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C13H16BF3INO3 — CID 153370872

About 2-(2,2-difluoro-2-iodoethoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-(2,2-difluoro-2-iodoethoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 153370872) has the molecular formula C13H16BF3INO3 and a molecular weight of 428.99 g/mol. Its IUPAC name is 2-(2,2-difluoro-2-iodoethoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: 2-(2,2-difluoro-2-iodoethoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 153370872
• Molecular Formula: C13H16BF3INO3
• Molecular Weight: 428.99 g/mol
• Exact Mass: 429.02
• IUPAC Name: 2-(2,2-difluoro-2-iodoethoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: CC1(C)OB(c2cnc(OCC(F)(F)I)c(F)c2)OC1(C)C
• InChI: InChI=1S/C13H16BF3INO3/c1-11(2)12(3,4)22-14(21-11)8-5-9(15)10(19-6-8)20-7-13(16,17)18/h5-6H,7H2,1-4H3
• InChIKey: HQXRJQHWJXQMQE-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 40.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.99
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-2-iodoethoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of 2-(2,2-difluoro-2-iodoethoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 153370872) is 2-(2,2-difluoro-2-iodoethoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for 2-(2,2-difluoro-2-iodoethoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for 2-(2,2-difluoro-2-iodoethoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2cnc(OCC(F)(F)I)c(F)c2)OC1(C)C.

What is the InChIKey of 2-(2,2-difluoro-2-iodoethoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is HQXRJQHWJXQMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BF3INO3/c1-11(2)12(3,4)22-14(21-11)8-5-9(15)10(19-6-8)20-7-13(16,17)18/h5-6H,7H2,1-4H3.

What are the key properties of 2-(2,2-difluoro-2-iodoethoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

2-(2,2-difluoro-2-iodoethoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 428.99 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-difluoro-2-iodoethoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 153370872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).