2-(7,7-difluoro-1,4-dioxaspiro[4.5]dec-8-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H21BF2O4 — CID 138110133

IUPAC2-(7,7-difluoro-1,4-dioxaspiro[4.5]dec-8-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CCC3(CC2(F)F)OCCO3)OC1(C)C
InChIInChI=1S/C14H21BF2O4/c1-11(2)12(3,4)21-15(20-11)10-5-6-13(9-14(10,16)17)18-7-8-19-13/h5H,6-9H2,1-4H3
InChIKeyJZMHNHTWHUGZAC-UHFFFAOYSA-N
MW302.13 g/mol
LogP2.72
Rot. Bonds1

About 2-(7,7-difluoro-1,4-dioxaspiro[4.5]dec-8-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(7,7-difluoro-1,4-dioxaspiro[4.5]dec-8-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 138110133) has the molecular formula C14H21BF2O4 and a molecular weight of 302.13 g/mol. Its IUPAC name is 2-(7,7-difluoro-1,4-dioxaspiro[4.5]dec-8-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(7,7-difluoro-1,4-dioxaspiro[4.5]dec-8-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID138110133
Molecular FormulaC14H21BF2O4
Molecular Weight302.13 g/mol
Exact Mass302.15
IUPAC Name2-(7,7-difluoro-1,4-dioxaspiro[4.5]dec-8-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CCC3(CC2(F)F)OCCO3)OC1(C)C
InChIInChI=1S/C14H21BF2O4/c1-11(2)12(3,4)21-15(20-11)10-5-6-13(9-14(10,16)17)18-7-8-19-13/h5H,6-9H2,1-4H3
InChIKeyJZMHNHTWHUGZAC-UHFFFAOYSA-N
XLogP2.72
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-1,4-dioxaspiro[4.5]dec-8-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(7,7-difluoro-1,4-dioxaspiro[4.5]dec-8-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 138110133) is 2-(7,7-difluoro-1,4-dioxaspiro[4.5]dec-8-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(7,7-difluoro-1,4-dioxaspiro[4.5]dec-8-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(7,7-difluoro-1,4-dioxaspiro[4.5]dec-8-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2=CCC3(CC2(F)F)OCCO3)OC1(C)C.
What is the InChIKey of 2-(7,7-difluoro-1,4-dioxaspiro[4.5]dec-8-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JZMHNHTWHUGZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BF2O4/c1-11(2)12(3,4)21-15(20-11)10-5-6-13(9-14(10,16)17)18-7-8-19-13/h5H,6-9H2,1-4H3.
What are the key properties of 2-(7,7-difluoro-1,4-dioxaspiro[4.5]dec-8-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(7,7-difluoro-1,4-dioxaspiro[4.5]dec-8-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 302.13 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-difluoro-1,4-dioxaspiro[4.5]dec-8-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 138110133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).