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2-(7,7-difluoro-3-oxabicyclo[4.1.0]heptan-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H19BF2O3 — CID 171713567

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(7,7-difluoro-3-oxabicyclo[4.1.0]heptan-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C23CCOCC2C3(F)F)OC1(C)C
InChIInChI=1S/C12H19BF2O3/c1-9(2)10(3,4)18-13(17-9)11-5-6-16-7-8(11)12(11,14)15/h8H,5-7H2,1-4H3
InChIKeyBQPKMKAQNGMMCB-UHFFFAOYSA-N
MW260.09 g/mol
LogP2.50
Rot. Bonds1

About 2-(7,7-difluoro-3-oxabicyclo[4.1.0]heptan-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(7,7-difluoro-3-oxabicyclo[4.1.0]heptan-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171713567) has the molecular formula C12H19BF2O3 and a molecular weight of 260.09 g/mol. Its IUPAC name is 2-(7,7-difluoro-3-oxabicyclo[4.1.0]heptan-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(7,7-difluoro-3-oxabicyclo[4.1.0]heptan-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171713567
Molecular FormulaC12H19BF2O3
Molecular Weight260.09 g/mol
Exact Mass260.14
IUPAC Name2-(7,7-difluoro-3-oxabicyclo[4.1.0]heptan-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C23CCOCC2C3(F)F)OC1(C)C
InChIInChI=1S/C12H19BF2O3/c1-9(2)10(3,4)18-13(17-9)11-5-6-16-7-8(11)12(11,14)15/h8H,5-7H2,1-4H3
InChIKeyBQPKMKAQNGMMCB-UHFFFAOYSA-N
XLogP2.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7,7-difluoro-3-oxabicyclo[4.1.0]heptan-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(7,7-difluoro-3-oxabicyclo[4.1.0]heptan-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171713567) is 2-(7,7-difluoro-3-oxabicyclo[4.1.0]heptan-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(7,7-difluoro-3-oxabicyclo[4.1.0]heptan-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(7,7-difluoro-3-oxabicyclo[4.1.0]heptan-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C23CCOCC2C3(F)F)OC1(C)C.
What is the InChIKey of 2-(7,7-difluoro-3-oxabicyclo[4.1.0]heptan-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BQPKMKAQNGMMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BF2O3/c1-9(2)10(3,4)18-13(17-9)11-5-6-16-7-8(11)12(11,14)15/h8H,5-7H2,1-4H3.
What are the key properties of 2-(7,7-difluoro-3-oxabicyclo[4.1.0]heptan-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(7,7-difluoro-3-oxabicyclo[4.1.0]heptan-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 260.09 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-difluoro-3-oxabicyclo[4.1.0]heptan-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171713567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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