2-(2,2-difluorospiro[2.5]oct-6-en-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H21BF2O2 — CID 151943071

IUPAC2-(2,2-difluorospiro[2.5]oct-6-en-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CCC3(CC2)CC3(F)F)OC1(C)C
InChIInChI=1S/C14H21BF2O2/c1-11(2)12(3,4)19-15(18-11)10-5-7-13(8-6-10)9-14(13,16)17/h5H,6-9H2,1-4H3
InChIKeyTVBSBRBKFHGGGL-UHFFFAOYSA-N
MW270.13 g/mol
LogP3.75
Rot. Bonds1

About 2-(2,2-difluorospiro[2.5]oct-6-en-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(2,2-difluorospiro[2.5]oct-6-en-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 151943071) has the molecular formula C14H21BF2O2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 2-(2,2-difluorospiro[2.5]oct-6-en-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2,2-difluorospiro[2.5]oct-6-en-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID151943071
Molecular FormulaC14H21BF2O2
Molecular Weight270.13 g/mol
Exact Mass270.16
IUPAC Name2-(2,2-difluorospiro[2.5]oct-6-en-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CCC3(CC2)CC3(F)F)OC1(C)C
InChIInChI=1S/C14H21BF2O2/c1-11(2)12(3,4)19-15(18-11)10-5-7-13(8-6-10)9-14(13,16)17/h5H,6-9H2,1-4H3
InChIKeyTVBSBRBKFHGGGL-UHFFFAOYSA-N
XLogP3.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 53.75
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-(2,2-difluorospiro[2.5]oct-6-en-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2,2-difluorospiro[2.5]oct-6-en-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 151943071) is 2-(2,2-difluorospiro[2.5]oct-6-en-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2,2-difluorospiro[2.5]oct-6-en-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2,2-difluorospiro[2.5]oct-6-en-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2=CCC3(CC2)CC3(F)F)OC1(C)C.
What is the InChIKey of 2-(2,2-difluorospiro[2.5]oct-6-en-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is TVBSBRBKFHGGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BF2O2/c1-11(2)12(3,4)19-15(18-11)10-5-7-13(8-6-10)9-14(13,16)17/h5H,6-9H2,1-4H3.
What are the key properties of 2-(2,2-difluorospiro[2.5]oct-6-en-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2,2-difluorospiro[2.5]oct-6-en-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 270.13 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluorospiro[2.5]oct-6-en-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 151943071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).