4,4,5,5-tetramethyl-2-(5,5,5-trifluoropentyl)-1,3,2-dioxaborolane

C11H20BF3O2 — CID 169246558

IUPAC4,4,5,5-tetramethyl-2-(5,5,5-trifluoropentyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(CCCCC(F)(F)F)OC1(C)C
InChIInChI=1S/C11H20BF3O2/c1-9(2)10(3,4)17-12(16-9)8-6-5-7-11(13,14)15/h5-8H2,1-4H3
InChIKeyFBVLWDJBMWMOMJ-UHFFFAOYSA-N
MW252.08 g/mol
LogP3.81
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-(5,5,5-trifluoropentyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(5,5,5-trifluoropentyl)-1,3,2-dioxaborolane (PubChem CID 169246558) has the molecular formula C11H20BF3O2 and a molecular weight of 252.08 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(5,5,5-trifluoropentyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(5,5,5-trifluoropentyl)-1,3,2-dioxaborolane
PubChem CID169246558
Molecular FormulaC11H20BF3O2
Molecular Weight252.08 g/mol
Exact Mass252.15
IUPAC Name4,4,5,5-tetramethyl-2-(5,5,5-trifluoropentyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(CCCCC(F)(F)F)OC1(C)C
InChIInChI=1S/C11H20BF3O2/c1-9(2)10(3,4)17-12(16-9)8-6-5-7-11(13,14)15/h5-8H2,1-4H3
InChIKeyFBVLWDJBMWMOMJ-UHFFFAOYSA-N
XLogP3.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.08
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(5,5,5-trifluoropentyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(5,5,5-trifluoropentyl)-1,3,2-dioxaborolane (CID 169246558) is 4,4,5,5-tetramethyl-2-(5,5,5-trifluoropentyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(5,5,5-trifluoropentyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(5,5,5-trifluoropentyl)-1,3,2-dioxaborolane is CC1(C)OB(CCCCC(F)(F)F)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(5,5,5-trifluoropentyl)-1,3,2-dioxaborolane?
The InChIKey is FBVLWDJBMWMOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BF3O2/c1-9(2)10(3,4)17-12(16-9)8-6-5-7-11(13,14)15/h5-8H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(5,5,5-trifluoropentyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(5,5,5-trifluoropentyl)-1,3,2-dioxaborolane has a molecular weight of 252.08 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(5,5,5-trifluoropentyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 169246558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).