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

C18H25BFNO3 — CID 171114072

IUPAC2-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
SMILESCC1(C)OB(C(F)=C(c2ccccn2)C2CCOCC2)OC1(C)C
InChIInChI=1S/C18H25BFNO3/c1-17(2)18(3,4)24-19(23-17)16(20)15(13-8-11-22-12-9-13)14-7-5-6-10-21-14/h5-7,10,13H,8-9,11-12H2,1-4H3
InChIKeyLXYZVOVUPCHYNY-UHFFFAOYSA-N
MW333.21 g/mol
LogP3.82
Rot. Bonds3

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

2-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (PubChem CID 171114072) has the molecular formula C18H25BFNO3 and a molecular weight of 333.21 g/mol. Its IUPAC name is 2-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine.

Molecular Properties

Compound Name2-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
PubChem CID171114072
Molecular FormulaC18H25BFNO3
Molecular Weight333.21 g/mol
Exact Mass333.19
IUPAC Name2-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
SMILESCC1(C)OB(C(F)=C(c2ccccn2)C2CCOCC2)OC1(C)C
InChIInChI=1S/C18H25BFNO3/c1-17(2)18(3,4)24-19(23-17)16(20)15(13-8-11-22-12-9-13)14-7-5-6-10-21-14/h5-7,10,13H,8-9,11-12H2,1-4H3
InChIKeyLXYZVOVUPCHYNY-UHFFFAOYSA-N
XLogP3.82
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The IUPAC name of 2-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (CID 171114072) is 2-[2-fluoro-1-(oxan-4-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-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The canonical SMILES for 2-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine is CC1(C)OB(C(F)=C(c2ccccn2)C2CCOCC2)OC1(C)C.
What is the InChIKey of 2-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The InChIKey is LXYZVOVUPCHYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BFNO3/c1-17(2)18(3,4)24-19(23-17)16(20)15(13-8-11-22-12-9-13)14-7-5-6-10-21-14/h5-7,10,13H,8-9,11-12H2,1-4H3.
What are the key properties of 2-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
2-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine has a molecular weight of 333.21 g/mol, XLogP of 3.82, 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-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine is sourced from PubChem (CID 171114072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).