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

C18H25BFNO3 — CID 171114034

IUPAC3-[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(c2cccnc2)C2CCOCC2)OC1(C)C
InChIInChI=1S/C18H25BFNO3/c1-17(2)18(3,4)24-19(23-17)16(20)15(13-7-10-22-11-8-13)14-6-5-9-21-12-14/h5-6,9,12-13H,7-8,10-11H2,1-4H3
InChIKeyREGNXBCAVOYMQK-UHFFFAOYSA-N
MW333.21 g/mol
LogP3.82
Rot. Bonds3

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

3-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (PubChem CID 171114034) has the molecular formula C18H25BFNO3 and a molecular weight of 333.21 g/mol. Its IUPAC name is 3-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine.

Molecular Properties

Compound Name3-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
PubChem CID171114034
Molecular FormulaC18H25BFNO3
Molecular Weight333.21 g/mol
Exact Mass333.19
IUPAC Name3-[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(c2cccnc2)C2CCOCC2)OC1(C)C
InChIInChI=1S/C18H25BFNO3/c1-17(2)18(3,4)24-19(23-17)16(20)15(13-7-10-22-11-8-13)14-6-5-9-21-12-14/h5-6,9,12-13H,7-8,10-11H2,1-4H3
InChIKeyREGNXBCAVOYMQK-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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Related Compounds

3-[1-cyclohexyl-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171114091
2-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171114072
2-[1-fluoro-2-phenyl-2-(thian-4-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114087
oxan-4-yl(pyridin-3-yl)methanone
CID 11321445
2-[2-[3-(2-cyclopropylethynyl)phenyl]-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114151
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine
CID 171109786
1,4-dioxane;pyridine-3-carbonyl chloride
CID 146303491
N-(oxan-4-yl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]methanesulfonamide
CID 91916198
(4-fluoropiperidin-1-yl)-pyridin-3-ylmethanone
CID 150696190
1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-ol
CID 171112563
5-(oxan-4-yl)-1-pyridin-3-ylpentan-1-one
CID 114191877
2-[1-fluoro-3-methyl-3-(oxan-4-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110458

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The IUPAC name of 3-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (CID 171114034) is 3-[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 3-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The canonical SMILES for 3-[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(c2cccnc2)C2CCOCC2)OC1(C)C.
What is the InChIKey of 3-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The InChIKey is REGNXBCAVOYMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BFNO3/c1-17(2)18(3,4)24-19(23-17)16(20)15(13-7-10-22-11-8-13)14-6-5-9-21-12-14/h5-6,9,12-13H,7-8,10-11H2,1-4H3.
What are the key properties of 3-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
3-[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 3-[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 171114034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).