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

C18H20BFN2O2 — CID 171111997

IUPAC2-[2-fluoro-1-pyridin-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
SMILESCC1(C)OB(C(F)=C(c2ccccn2)c2ccccn2)OC1(C)C
InChIInChI=1S/C18H20BFN2O2/c1-17(2)18(3,4)24-19(23-17)16(20)15(13-9-5-7-11-21-13)14-10-6-8-12-22-14/h5-12H,1-4H3
InChIKeyWMAGGEPQDPCBHH-UHFFFAOYSA-N
MW326.18 g/mol
LogP3.84
Rot. Bonds3

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

2-[2-fluoro-1-pyridin-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (PubChem CID 171111997) has the molecular formula C18H20BFN2O2 and a molecular weight of 326.18 g/mol. Its IUPAC name is 2-[2-fluoro-1-pyridin-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine.

Molecular Properties

Compound Name2-[2-fluoro-1-pyridin-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
PubChem CID171111997
Molecular FormulaC18H20BFN2O2
Molecular Weight326.18 g/mol
Exact Mass326.16
IUPAC Name2-[2-fluoro-1-pyridin-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
SMILESCC1(C)OB(C(F)=C(c2ccccn2)c2ccccn2)OC1(C)C
InChIInChI=1S/C18H20BFN2O2/c1-17(2)18(3,4)24-19(23-17)16(20)15(13-9-5-7-11-21-13)14-10-6-8-12-22-14/h5-12H,1-4H3
InChIKeyWMAGGEPQDPCBHH-UHFFFAOYSA-N
XLogP3.84
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 2734648
2-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 12067063
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 2734656
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 10848590
Pyridine-2-boronic acid, pinacol ester
CID 11241171
2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 12060164
2-Fluoropyridine-5-boronic acid pinacol ester
CID 12177222
3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
CID 15979309
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 16217784
2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 16414272
2-Methylpyridine-4-boronic acid pinacol ester
CID 16414274
8-Quinolineboronic acid pinacol ester
CID 17750280

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-1-pyridin-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The IUPAC name of 2-[2-fluoro-1-pyridin-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (CID 171111997) is 2-[2-fluoro-1-pyridin-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine.
What is the SMILES notation for 2-[2-fluoro-1-pyridin-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The canonical SMILES for 2-[2-fluoro-1-pyridin-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine is CC1(C)OB(C(F)=C(c2ccccn2)c2ccccn2)OC1(C)C.
What is the InChIKey of 2-[2-fluoro-1-pyridin-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The InChIKey is WMAGGEPQDPCBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BFN2O2/c1-17(2)18(3,4)24-19(23-17)16(20)15(13-9-5-7-11-21-13)14-10-6-8-12-22-14/h5-12H,1-4H3.
What are the key properties of 2-[2-fluoro-1-pyridin-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
2-[2-fluoro-1-pyridin-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine has a molecular weight of 326.18 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-1-pyridin-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine is sourced from PubChem (CID 171111997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).