4,4,5,5-tetramethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborolane

C9H14BF3O2 — CID 155888096

IUPAC4,4,5,5-tetramethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(C=CC(F)(F)F)OC1(C)C
InChIInChI=1S/C9H14BF3O2/c1-7(2)8(3,4)15-10(14-7)6-5-9(11,12)13/h5-6H,1-4H3
InChIKeyLSQJLEDIJPQESE-UHFFFAOYSA-N
MW222.01 g/mol
LogP2.74
Rot. Bonds1

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

4,4,5,5-tetramethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborolane (PubChem CID 155888096) has the molecular formula C9H14BF3O2 and a molecular weight of 222.01 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborolane
PubChem CID155888096
Molecular FormulaC9H14BF3O2
Molecular Weight222.01 g/mol
Exact Mass222.10
IUPAC Name4,4,5,5-tetramethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(C=CC(F)(F)F)OC1(C)C
InChIInChI=1S/C9H14BF3O2/c1-7(2)8(3,4)15-10(14-7)6-5-9(11,12)13/h5-6H,1-4H3
InChIKeyLSQJLEDIJPQESE-UHFFFAOYSA-N
XLogP2.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.01
LogP ≤ 52.74
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 4,4,5,5-tetramethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborolane (CID 155888096) is 4,4,5,5-tetramethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborolane is CC1(C)OB(C=CC(F)(F)F)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborolane?
The InChIKey is LSQJLEDIJPQESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BF3O2/c1-7(2)8(3,4)15-10(14-7)6-5-9(11,12)13/h5-6H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborolane has a molecular weight of 222.01 g/mol, XLogP of 2.74, 1 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-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 155888096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).