2-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H19BBrFO4 — CID 171109765

IUPAC2-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=Cc2cc3c(cc2Br)OCCO3)OC1(C)C
InChIInChI=1S/C16H19BBrFO4/c1-15(2)16(3,4)23-17(22-15)14(19)8-10-7-12-13(9-11(10)18)21-6-5-20-12/h7-9H,5-6H2,1-4H3
InChIKeyQGCFCPWCLWOUSU-UHFFFAOYSA-N
MW385.04 g/mol
LogP4.16
Rot. Bonds2

About 2-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171109765) has the molecular formula C16H19BBrFO4 and a molecular weight of 385.04 g/mol. Its IUPAC name is 2-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171109765
Molecular FormulaC16H19BBrFO4
Molecular Weight385.04 g/mol
Exact Mass384.05
IUPAC Name2-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=Cc2cc3c(cc2Br)OCCO3)OC1(C)C
InChIInChI=1S/C16H19BBrFO4/c1-15(2)16(3,4)23-17(22-15)14(19)8-10-7-12-13(9-11(10)18)21-6-5-20-12/h7-9H,5-6H2,1-4H3
InChIKeyQGCFCPWCLWOUSU-UHFFFAOYSA-N
XLogP4.16
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.04
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-fluoro-2-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109694
2-[2-(2-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111269
2-[2-(3,5-dibromo-2,6-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111212
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
3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,5-dimethyl-1H-pyrrole
CID 171110298
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-[1-fluoro-2-(3-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111261
2-[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]cyclohexan-1-ol
CID 171111814
1-[[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]methyl]cyclohexan-1-ol
CID 171111817
2-(1-fluoro-2-naphthalen-2-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111326

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 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) is 2-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=Cc2cc3c(cc2Br)OCCO3)OC1(C)C.
What is the InChIKey of 2-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QGCFCPWCLWOUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BBrFO4/c1-15(2)16(3,4)23-17(22-15)14(19)8-10-7-12-13(9-11(10)18)21-6-5-20-12/h7-9H,5-6H2,1-4H3.
What are the key properties of 2-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 385.04 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171109765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).