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

C17H22BFO3S — CID 171110978

IUPAC5-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]pent-4-yn-1-ol
SMILESCC1(C)OB(C(F)=Cc2cc(C#CCCCO)cs2)OC1(C)C
InChIInChI=1S/C17H22BFO3S/c1-16(2)17(3,4)22-18(21-16)15(19)11-14-10-13(12-23-14)8-6-5-7-9-20/h10-12,20H,5,7,9H2,1-4H3
InChIKeySCWPLRHHVPUPTN-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.81
Rot. Bonds4

About 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

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 (PubChem CID 171110978) has the molecular formula C17H22BFO3S and a molecular weight of 336.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]pent-4-yn-1-ol
PubChem CID171110978
Molecular FormulaC17H22BFO3S
Molecular Weight336.24 g/mol
Exact Mass336.14
IUPAC Name5-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]pent-4-yn-1-ol
SMILESCC1(C)OB(C(F)=Cc2cc(C#CCCCO)cs2)OC1(C)C
InChIInChI=1S/C17H22BFO3S/c1-16(2)17(3,4)22-18(21-16)15(19)11-14-10-13(12-23-14)8-6-5-7-9-20/h10-12,20H,5,7,9H2,1-4H3
InChIKeySCWPLRHHVPUPTN-UHFFFAOYSA-N
XLogP3.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]pyridine
CID 171110884
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine
CID 171111007
4-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]but-3-yn-1-ol
CID 171114141
4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
CID 171111127
2-[1-fluoro-2-[2-fluoro-5-(2-phenylethynyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110990
1-(2-aminoethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-one
CID 171111393
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-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 171111325
2-[2-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111212
2-[1-fluoro-2-(3-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111261
2-[2-(2-chloro-3-fluoro-6-iodophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111191
4-[5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
CID 63159381

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(C(F)=Cc2cc(C#CCCCO)cs2)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is SCWPLRHHVPUPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BFO3S/c1-16(2)17(3,4)22-18(21-16)15(19)11-14-10-13(12-23-14)8-6-5-7-9-20/h10-12,20H,5,7,9H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 336.24 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171110978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).