2-[[2-(4-bromothiophen-2-yl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H19BBrFO2S — CID 171114163

IUPAC2-[[2-(4-bromothiophen-2-yl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C2CCC2c2cc(Br)cs2)OC1(C)C
InChIInChI=1S/C15H19BBrFO2S/c1-14(2)15(3,4)20-16(19-14)13(18)11-6-5-10(11)12-7-9(17)8-21-12/h7-8,10H,5-6H2,1-4H3
InChIKeyQDGUPXJBBWTAIB-UHFFFAOYSA-N
MW373.10 g/mol
LogP5.24
Rot. Bonds2

About 2-[[2-(4-bromothiophen-2-yl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[[2-(4-bromothiophen-2-yl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171114163) has the molecular formula C15H19BBrFO2S and a molecular weight of 373.10 g/mol. Its IUPAC name is 2-[[2-(4-bromothiophen-2-yl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[[2-(4-bromothiophen-2-yl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171114163
Molecular FormulaC15H19BBrFO2S
Molecular Weight373.10 g/mol
Exact Mass372.04
IUPAC Name2-[[2-(4-bromothiophen-2-yl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C2CCC2c2cc(Br)cs2)OC1(C)C
InChIInChI=1S/C15H19BBrFO2S/c1-14(2)15(3,4)20-16(19-14)13(18)11-6-5-10(11)12-7-9(17)8-21-12/h7-8,10H,5-6H2,1-4H3
InChIKeyQDGUPXJBBWTAIB-UHFFFAOYSA-N
XLogP5.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.10
LogP ≤ 55.24
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

2-[[2-(3-bromophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114166
2-[fluoro-[2-(4-fluorophenyl)cyclopentylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114411
2-[fluoro-(5-methoxy-2-bicyclo[4.2.0]octanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113321
5-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-azabicyclo[4.2.0]octane
CID 171113312
2-[[2-(cyclopropylmethyl)cyclopentylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114503
2-[fluoro-(4-methyloxolan-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114266
2-[[3-(difluoromethyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114559
2-[fluoro-[4-(2-fluoroethoxy)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112660
6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline
CID 171112823
2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-6-ol
CID 171113533
2-[(4,4-difluorocyclohexylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114561
2-[fluoro-[4-(2-methylpropyl)cyclohexylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114248

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromothiophen-2-yl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[[2-(4-bromothiophen-2-yl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171114163) is 2-[[2-(4-bromothiophen-2-yl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[[2-(4-bromothiophen-2-yl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[[2-(4-bromothiophen-2-yl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=C2CCC2c2cc(Br)cs2)OC1(C)C.
What is the InChIKey of 2-[[2-(4-bromothiophen-2-yl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QDGUPXJBBWTAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BBrFO2S/c1-14(2)15(3,4)20-16(19-14)13(18)11-6-5-10(11)12-7-9(17)8-21-12/h7-8,10H,5-6H2,1-4H3.
What are the key properties of 2-[[2-(4-bromothiophen-2-yl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[[2-(4-bromothiophen-2-yl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 373.10 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromothiophen-2-yl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171114163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).