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

C9H14BF5O2 — CID 102527292

IUPAC4,4,5,5-tetramethyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(CC(F)(F)C(F)(F)F)OC1(C)C
InChIInChI=1S/C9H14BF5O2/c1-6(2)7(3,4)17-10(16-6)5-8(11,12)9(13,14)15/h5H2,1-4H3
InChIKeyPJVNADMFANHGPR-UHFFFAOYSA-N
MW260.01 g/mol
LogP3.28
Rot. Bonds2

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

4,4,5,5-tetramethyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,2-dioxaborolane (PubChem CID 102527292) has the molecular formula C9H14BF5O2 and a molecular weight of 260.01 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,2-dioxaborolane
PubChem CID102527292
Molecular FormulaC9H14BF5O2
Molecular Weight260.01 g/mol
Exact Mass260.10
IUPAC Name4,4,5,5-tetramethyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(CC(F)(F)C(F)(F)F)OC1(C)C
InChIInChI=1S/C9H14BF5O2/c1-6(2)7(3,4)17-10(16-6)5-8(11,12)9(13,14)15/h5H2,1-4H3
InChIKeyPJVNADMFANHGPR-UHFFFAOYSA-N
XLogP3.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.01
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,2-dioxaborolane (CID 102527292) is 4,4,5,5-tetramethyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,2-dioxaborolane is CC1(C)OB(CC(F)(F)C(F)(F)F)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,2-dioxaborolane?
The InChIKey is PJVNADMFANHGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BF5O2/c1-6(2)7(3,4)17-10(16-6)5-8(11,12)9(13,14)15/h5H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(2,2,3,3,3-pentafluoropropyl)-1,3,2-dioxaborolane has a molecular weight of 260.01 g/mol, XLogP of 3.28, 2 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-(2,2,3,3,3-pentafluoropropyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 102527292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).