2-[2-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H14BBr2F3O2 — CID 171111212

IUPAC2-[2-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=Cc2c(F)c(Br)cc(Br)c2F)OC1(C)C
InChIInChI=1S/C14H14BBr2F3O2/c1-13(2)14(3,4)22-15(21-13)10(18)5-7-11(19)8(16)6-9(17)12(7)20/h5-6H,1-4H3
InChIKeyYUXFARJLZXQSDY-UHFFFAOYSA-N
MW441.88 g/mol
LogP5.43
Rot. Bonds2

About 2-[2-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171111212) has the molecular formula C14H14BBr2F3O2 and a molecular weight of 441.88 g/mol. Its IUPAC name is 2-[2-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171111212
Molecular FormulaC14H14BBr2F3O2
Molecular Weight441.88 g/mol
Exact Mass439.94
IUPAC Name2-[2-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=Cc2c(F)c(Br)cc(Br)c2F)OC1(C)C
InChIInChI=1S/C14H14BBr2F3O2/c1-13(2)14(3,4)22-15(21-13)10(18)5-7-11(19)8(16)6-9(17)12(7)20/h5-6H,1-4H3
InChIKeyYUXFARJLZXQSDY-UHFFFAOYSA-N
XLogP5.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.88
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111269
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-[1-fluoro-2-[2,3,4-trifluoro-6-(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111180
2-[2-(3-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111268
2-[2-(2,5-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111290
2-[2-(2-chloro-4-fluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109668
4-bromo-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophene-2-carboxylic acid
CID 171110218
2-[2-(2-chloro-3-fluoro-6-iodophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111191
3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,5-dimethyl-1H-pyrrole
CID 171110298
1-(2-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3,5-dimethylpyrazole
CID 171110305
2-[1-fluoro-2-(3-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111261
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-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171111212) is 2-[2-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=Cc2c(F)c(Br)cc(Br)c2F)OC1(C)C.
What is the InChIKey of 2-[2-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YUXFARJLZXQSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BBr2F3O2/c1-13(2)14(3,4)22-15(21-13)10(18)5-7-11(19)8(16)6-9(17)12(7)20/h5-6H,1-4H3.
What are the key properties of 2-[2-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 441.88 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171111212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).