2,5-dibromo-3-fluoro-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine

C13H14BBr2F2NO2 — CID 171111156

IUPAC2,5-dibromo-3-fluoro-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
SMILESCC1(C)OB(C(F)=Cc2c(Br)cnc(Br)c2F)OC1(C)C
InChIInChI=1S/C13H14BBr2F2NO2/c1-12(2)13(3,4)21-14(20-12)9(17)5-7-8(15)6-19-11(16)10(7)18/h5-6H,1-4H3
InChIKeyVMCFJAUQUCOAFS-UHFFFAOYSA-N
MW424.88 g/mol
LogP4.69
Rot. Bonds2

About 2,5-dibromo-3-fluoro-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine

2,5-dibromo-3-fluoro-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (PubChem CID 171111156) has the molecular formula C13H14BBr2F2NO2 and a molecular weight of 424.88 g/mol. Its IUPAC name is 2,5-dibromo-3-fluoro-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine.

Molecular Properties

Compound Name2,5-dibromo-3-fluoro-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
PubChem CID171111156
Molecular FormulaC13H14BBr2F2NO2
Molecular Weight424.88 g/mol
Exact Mass422.95
IUPAC Name2,5-dibromo-3-fluoro-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
SMILESCC1(C)OB(C(F)=Cc2c(Br)cnc(Br)c2F)OC1(C)C
InChIInChI=1S/C13H14BBr2F2NO2/c1-12(2)13(3,4)21-14(20-12)9(17)5-7-8(15)6-19-11(16)10(7)18/h5-6H,1-4H3
InChIKeyVMCFJAUQUCOAFS-UHFFFAOYSA-N
XLogP4.69
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 2794715
2-Bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 12067061
3-Fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 16414268
2-Bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 12060163
3-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 12067062
3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine
CID 53397904
3-Bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755155
5-Bromo-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755189
2,5-Difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 53216770
3-(Difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59534974
2-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)-5-(trifluoromethyl)pyridine
CID 67159100
2,3-Difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 67382626

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-fluoro-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The IUPAC name of 2,5-dibromo-3-fluoro-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (CID 171111156) is 2,5-dibromo-3-fluoro-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine.
What is the SMILES notation for 2,5-dibromo-3-fluoro-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The canonical SMILES for 2,5-dibromo-3-fluoro-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine is CC1(C)OB(C(F)=Cc2c(Br)cnc(Br)c2F)OC1(C)C.
What is the InChIKey of 2,5-dibromo-3-fluoro-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The InChIKey is VMCFJAUQUCOAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BBr2F2NO2/c1-12(2)13(3,4)21-14(20-12)9(17)5-7-8(15)6-19-11(16)10(7)18/h5-6H,1-4H3.
What are the key properties of 2,5-dibromo-3-fluoro-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
2,5-dibromo-3-fluoro-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine has a molecular weight of 424.88 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-fluoro-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine is sourced from PubChem (CID 171111156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).