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

C17H19BFNO2S — CID 171110884

IUPAC4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]pyridine
SMILESCC1(C)OB(C(F)=Cc2cc(-c3ccncc3)cs2)OC1(C)C
InChIInChI=1S/C17H19BFNO2S/c1-16(2)17(3,4)22-18(21-16)15(19)10-14-9-13(11-23-14)12-5-7-20-8-6-12/h5-11H,1-4H3
InChIKeyYSQUYWXQLBFMCB-UHFFFAOYSA-N
MW331.22 g/mol
LogP4.75
Rot. Bonds3

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

4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]pyridine (PubChem CID 171110884) has the molecular formula C17H19BFNO2S and a molecular weight of 331.22 g/mol. Its IUPAC name is 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]pyridine
PubChem CID171110884
Molecular FormulaC17H19BFNO2S
Molecular Weight331.22 g/mol
Exact Mass331.12
IUPAC Name4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]pyridine
SMILESCC1(C)OB(C(F)=Cc2cc(-c3ccncc3)cs2)OC1(C)C
InChIInChI=1S/C17H19BFNO2S/c1-16(2)17(3,4)22-18(21-16)15(19)10-14-9-13(11-23-14)12-5-7-20-8-6-12/h5-11H,1-4H3
InChIKeyYSQUYWXQLBFMCB-UHFFFAOYSA-N
XLogP4.75
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 54.75
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-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
4-[2-fluoro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyridine
CID 171110952
2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazole
CID 171111150
5-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]pent-4-yn-1-ol
CID 171110978
4-[5-ethyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrazol-3-yl]pyridine
CID 171111571
2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111920
2-[2-[5-(difluoromethyl)thiophen-2-yl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109849
5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-3-thiophen-3-ylpyrazole
CID 171111499
4-[5-[(Z)-1-fluoroprop-1-enyl]thiophen-3-yl]pyridine
CID 173227284
2-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-1-yl]pyrimidine
CID 171110529
2-[1-fluoro-2-(3-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111261
3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(furan-2-yl)pyridine
CID 171110895

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]pyridine?
The IUPAC name of 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]pyridine (CID 171110884) is 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]pyridine.
What is the SMILES notation for 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]pyridine?
The canonical SMILES for 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]pyridine is CC1(C)OB(C(F)=Cc2cc(-c3ccncc3)cs2)OC1(C)C.
What is the InChIKey of 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]pyridine?
The InChIKey is YSQUYWXQLBFMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BFNO2S/c1-16(2)17(3,4)22-18(21-16)15(19)10-14-9-13(11-23-14)12-5-7-20-8-6-12/h5-11H,1-4H3.
What are the key properties of 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]pyridine?
4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]pyridine has a molecular weight of 331.22 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]pyridine is sourced from PubChem (CID 171110884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).