5-bromo-2,3-difluoropyridine;2,3-difluoro-5-propan-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane

C22H28BBrF4N2O2 — CID 158691662

About 5-bromo-2,3-difluoropyridine;2,3-difluoro-5-propan-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane

5-bromo-2,3-difluoropyridine;2,3-difluoro-5-propan-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane (PubChem CID 158691662) has the molecular formula C22H28BBrF4N2O2 and a molecular weight of 519.19 g/mol. Its IUPAC name is 5-bromo-2,3-difluoropyridine;2,3-difluoro-5-propan-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 5-bromo-2,3-difluoropyridine;2,3-difluoro-5-propan-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
• PubChem CID: 158691662
• Molecular Formula: C22H28BBrF4N2O2
• Molecular Weight: 519.19 g/mol
• Exact Mass: 518.14
• IUPAC Name: 5-bromo-2,3-difluoropyridine;2,3-difluoro-5-propan-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
• SMILES: C=C(C)B1OC(C)(C)C(C)(C)O1.CC(C)c1cnc(F)c(F)c1.Fc1cc(Br)cnc1F
• InChI: InChI=1S/C9H17BO2.C8H9F2N.C5H2BrF2N/c1-7(2)10-11-8(3,4)9(5,6)12-10;1-5(2)6-3-7(9)8(10)11-4-6;6-3-1-4(7)5(8)9-2-3/h1H2,2-6H3;3-5H,1-2H3;1-2H
• InChIKey: IGKQURMQODGIGF-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.19
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-difluoropyridine;2,3-difluoro-5-propan-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?

The IUPAC name of 5-bromo-2,3-difluoropyridine;2,3-difluoro-5-propan-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane (CID 158691662) is 5-bromo-2,3-difluoropyridine;2,3-difluoro-5-propan-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane.

What is the SMILES notation for 5-bromo-2,3-difluoropyridine;2,3-difluoro-5-propan-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?

The canonical SMILES for 5-bromo-2,3-difluoropyridine;2,3-difluoro-5-propan-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane is C=C(C)B1OC(C)(C)C(C)(C)O1.CC(C)c1cnc(F)c(F)c1.Fc1cc(Br)cnc1F.

What is the InChIKey of 5-bromo-2,3-difluoropyridine;2,3-difluoro-5-propan-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?

The InChIKey is IGKQURMQODGIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BO2.C8H9F2N.C5H2BrF2N/c1-7(2)10-11-8(3,4)9(5,6)12-10;1-5(2)6-3-7(9)8(10)11-4-6;6-3-1-4(7)5(8)9-2-3/h1H2,2-6H3;3-5H,1-2H3;1-2H.

What are the key properties of 5-bromo-2,3-difluoropyridine;2,3-difluoro-5-propan-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?

5-bromo-2,3-difluoropyridine;2,3-difluoro-5-propan-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane has a molecular weight of 519.19 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2,3-difluoropyridine;2,3-difluoro-5-propan-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 158691662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).