2-[2-[5-(difluoromethyl)thiophen-2-yl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H16BF3O2S — CID 171109849

IUPAC2-[2-[5-(difluoromethyl)thiophen-2-yl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=Cc2ccc(C(F)F)s2)OC1(C)C
InChIInChI=1S/C13H16BF3O2S/c1-12(2)13(3,4)19-14(18-12)10(15)7-8-5-6-9(20-8)11(16)17/h5-7,11H,1-4H3
InChIKeyKHBPRTIMKANUHD-UHFFFAOYSA-N
MW304.14 g/mol
LogP4.63
Rot. Bonds3

About 2-[2-[5-(difluoromethyl)thiophen-2-yl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-[5-(difluoromethyl)thiophen-2-yl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171109849) has the molecular formula C13H16BF3O2S and a molecular weight of 304.14 g/mol. Its IUPAC name is 2-[2-[5-(difluoromethyl)thiophen-2-yl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-[5-(difluoromethyl)thiophen-2-yl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171109849
Molecular FormulaC13H16BF3O2S
Molecular Weight304.14 g/mol
Exact Mass304.09
IUPAC Name2-[2-[5-(difluoromethyl)thiophen-2-yl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=Cc2ccc(C(F)F)s2)OC1(C)C
InChIInChI=1S/C13H16BF3O2S/c1-12(2)13(3,4)19-14(18-12)10(15)7-8-5-6-9(20-8)11(16)17/h5-7,11H,1-4H3
InChIKeyKHBPRTIMKANUHD-UHFFFAOYSA-N
XLogP4.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-2-yl]-2-methylbut-3-yn-2-ol
CID 171111127
4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-3-yl]pyridine
CID 171110884
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
2-[2-(2-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111269
2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111920
2-[1-fluoro-2-(3-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111261
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 171111325
2-[2-(3-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111268
2-(1-fluoro-2-naphthalen-2-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111326
2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazole
CID 171111150
2-[2-(2,5-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111290
2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109661

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(difluoromethyl)thiophen-2-yl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-[5-(difluoromethyl)thiophen-2-yl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171109849) is 2-[2-[5-(difluoromethyl)thiophen-2-yl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-[5-(difluoromethyl)thiophen-2-yl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-[5-(difluoromethyl)thiophen-2-yl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=Cc2ccc(C(F)F)s2)OC1(C)C.
What is the InChIKey of 2-[2-[5-(difluoromethyl)thiophen-2-yl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KHBPRTIMKANUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BF3O2S/c1-12(2)13(3,4)19-14(18-12)10(15)7-8-5-6-9(20-8)11(16)17/h5-7,11H,1-4H3.
What are the key properties of 2-[2-[5-(difluoromethyl)thiophen-2-yl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-[5-(difluoromethyl)thiophen-2-yl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 304.14 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(difluoromethyl)thiophen-2-yl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171109849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).