2-bromopyridine;2-(4-fluoro-3,5-dimethylphenyl)pyridine;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C32H36BBrF2N2O2 — CID 157356791

IUPAC2-bromopyridine;2-(4-fluoro-3,5-dimethylphenyl)pyridine;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESBrc1ccccn1.Cc1cc(-c2ccccn2)cc(C)c1F.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1F
InChIInChI=1S/C14H20BFO2.C13H12FN.C5H4BrN/c1-9-7-11(8-10(2)12(9)16)15-17-13(3,4)14(5,6)18-15;1-9-7-11(8-10(2)13(9)14)12-5-3-4-6-15-12;6-5-3-1-2-4-7-5/h7-8H,1-6H3;3-8H,1-2H3;1-4H
InChIKeyBIEHBBRWJKEXCL-UHFFFAOYSA-N
MW609.36 g/mol
LogP8.09
Rot. Bonds2

About 2-bromopyridine;2-(4-fluoro-3,5-dimethylphenyl)pyridine;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-bromopyridine;2-(4-fluoro-3,5-dimethylphenyl)pyridine;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 157356791) has the molecular formula C32H36BBrF2N2O2 and a molecular weight of 609.36 g/mol. Its IUPAC name is 2-bromopyridine;2-(4-fluoro-3,5-dimethylphenyl)pyridine;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-bromopyridine;2-(4-fluoro-3,5-dimethylphenyl)pyridine;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID157356791
Molecular FormulaC32H36BBrF2N2O2
Molecular Weight609.36 g/mol
Exact Mass608.20
IUPAC Name2-bromopyridine;2-(4-fluoro-3,5-dimethylphenyl)pyridine;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESBrc1ccccn1.Cc1cc(-c2ccccn2)cc(C)c1F.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1F
InChIInChI=1S/C14H20BFO2.C13H12FN.C5H4BrN/c1-9-7-11(8-10(2)12(9)16)15-17-13(3,4)14(5,6)18-15;1-9-7-11(8-10(2)13(9)14)12-5-3-4-6-15-12;6-5-3-1-2-4-7-5/h7-8H,1-6H3;3-8H,1-2H3;1-4H
InChIKeyBIEHBBRWJKEXCL-UHFFFAOYSA-N
XLogP8.09
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.36
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-Fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755190
2-(4-Fluorophenyl)pyridine-4-boronic acid pinacol ester
CID 45786006
2-[4-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 102530992
2-(2-Fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 131329618
2-Pyridin-2-yl-5-[2-[4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine
CID 138982776
6,6'-(4,4'-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
CID 155908883
8-[4,5-Difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 162398676
8-[2-Fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 162398677
8-[4-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 162398686
8-[2,4-Difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 162398688
2-[4-[(1Z,4Z)-2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4-dienyl]phenyl]pyridine
CID 166448789
2-[2,3,5-Trifluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 177852789

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine;2-(4-fluoro-3,5-dimethylphenyl)pyridine;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-bromopyridine;2-(4-fluoro-3,5-dimethylphenyl)pyridine;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 157356791) is 2-bromopyridine;2-(4-fluoro-3,5-dimethylphenyl)pyridine;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-bromopyridine;2-(4-fluoro-3,5-dimethylphenyl)pyridine;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-bromopyridine;2-(4-fluoro-3,5-dimethylphenyl)pyridine;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Brc1ccccn1.Cc1cc(-c2ccccn2)cc(C)c1F.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1F.
What is the InChIKey of 2-bromopyridine;2-(4-fluoro-3,5-dimethylphenyl)pyridine;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BIEHBBRWJKEXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BFO2.C13H12FN.C5H4BrN/c1-9-7-11(8-10(2)12(9)16)15-17-13(3,4)14(5,6)18-15;1-9-7-11(8-10(2)13(9)14)12-5-3-4-6-15-12;6-5-3-1-2-4-7-5/h7-8H,1-6H3;3-8H,1-2H3;1-4H.
What are the key properties of 2-bromopyridine;2-(4-fluoro-3,5-dimethylphenyl)pyridine;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-bromopyridine;2-(4-fluoro-3,5-dimethylphenyl)pyridine;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 609.36 g/mol, XLogP of 8.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine;2-(4-fluoro-3,5-dimethylphenyl)pyridine;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 157356791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).