2-[2-(4,4-difluorocyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H23BF2O2 — CID 171371447

IUPAC2-[2-(4,4-difluorocyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C=CC2CCC(F)(F)CC2)OC1(C)C
InChIInChI=1S/C14H23BF2O2/c1-12(2)13(3,4)19-15(18-12)10-7-11-5-8-14(16,17)9-6-11/h7,10-11H,5-6,8-9H2,1-4H3
InChIKeyXKKWNWLGPOPKGN-UHFFFAOYSA-N
MW272.14 g/mol
LogP4.00
Rot. Bonds2

About 2-[2-(4,4-difluorocyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(4,4-difluorocyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171371447) has the molecular formula C14H23BF2O2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 2-[2-(4,4-difluorocyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(4,4-difluorocyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171371447
Molecular FormulaC14H23BF2O2
Molecular Weight272.14 g/mol
Exact Mass272.18
IUPAC Name2-[2-(4,4-difluorocyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C=CC2CCC(F)(F)CC2)OC1(C)C
InChIInChI=1S/C14H23BF2O2/c1-12(2)13(3,4)19-15(18-12)10-7-11-5-8-14(16,17)9-6-11/h7,10-11H,5-6,8-9H2,1-4H3
InChIKeyXKKWNWLGPOPKGN-UHFFFAOYSA-N
XLogP4.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-(4,4-difluorocyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(4,4-difluorocyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171371447) is 2-[2-(4,4-difluorocyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(4,4-difluorocyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(4,4-difluorocyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C=CC2CCC(F)(F)CC2)OC1(C)C.
What is the InChIKey of 2-[2-(4,4-difluorocyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is XKKWNWLGPOPKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BF2O2/c1-12(2)13(3,4)19-15(18-12)10-7-11-5-8-14(16,17)9-6-11/h7,10-11H,5-6,8-9H2,1-4H3.
What are the key properties of 2-[2-(4,4-difluorocyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(4,4-difluorocyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 272.14 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-difluorocyclohexyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171371447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).