4-bromo-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophene-2-carboxylic acid

C13H15BBrFO4S — CID 171110218

IUPAC4-bromo-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophene-2-carboxylic acid
SMILESCC1(C)OB(C(F)=Cc2sc(C(=O)O)cc2Br)OC1(C)C
InChIInChI=1S/C13H15BBrFO4S/c1-12(2)13(3,4)20-14(19-12)10(16)6-8-7(15)5-9(21-8)11(17)18/h5-6H,1-4H3,(H,17,18)
InChIKeyKNNBCGUCWHTFNI-UHFFFAOYSA-N
MW377.04 g/mol
LogP4.15
Rot. Bonds3

About 4-bromo-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophene-2-carboxylic acid

4-bromo-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophene-2-carboxylic acid (PubChem CID 171110218) has the molecular formula C13H15BBrFO4S and a molecular weight of 377.04 g/mol. Its IUPAC name is 4-bromo-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophene-2-carboxylic acid
PubChem CID171110218
Molecular FormulaC13H15BBrFO4S
Molecular Weight377.04 g/mol
Exact Mass376.00
IUPAC Name4-bromo-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophene-2-carboxylic acid
SMILESCC1(C)OB(C(F)=Cc2sc(C(=O)O)cc2Br)OC1(C)C
InChIInChI=1S/C13H15BBrFO4S/c1-12(2)13(3,4)20-14(19-12)10(16)6-8-7(15)5-9(21-8)11(17)18/h5-6H,1-4H3,(H,17,18)
InChIKeyKNNBCGUCWHTFNI-UHFFFAOYSA-N
XLogP4.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.04
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111212
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 171111325
2-[2-(2-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111269
2-[2-(3-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111268
2-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109765
2-[2-(2,5-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111290
2-(1-fluoro-2-naphthalen-2-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111326
2-[1-fluoro-2-[2,3,4-trifluoro-6-(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111180
2-[2-[5-(difluoromethyl)thiophen-2-yl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109849
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid
CID 53217118
2-[1-fluoro-2-(3-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111261
2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-thiazole
CID 171111150

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophene-2-carboxylic acid (CID 171110218) is 4-bromo-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophene-2-carboxylic acid is CC1(C)OB(C(F)=Cc2sc(C(=O)O)cc2Br)OC1(C)C.
What is the InChIKey of 4-bromo-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophene-2-carboxylic acid?
The InChIKey is KNNBCGUCWHTFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BBrFO4S/c1-12(2)13(3,4)20-14(19-12)10(16)6-8-7(15)5-9(21-8)11(17)18/h5-6H,1-4H3,(H,17,18).
What are the key properties of 4-bromo-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophene-2-carboxylic acid?
4-bromo-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophene-2-carboxylic acid has a molecular weight of 377.04 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 171110218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).