4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborinane

C9H14BF3O2 — CID 172846490

IUPAC4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborinane
SMILESCC1CC(C)(C)OB(C=CC(F)(F)F)O1
InChIInChI=1S/C9H14BF3O2/c1-7-6-8(2,3)15-10(14-7)5-4-9(11,12)13/h4-5,7H,6H2,1-3H3
InChIKeyXMLHXLKEZKEWPZ-UHFFFAOYSA-N
MW222.01 g/mol
LogP2.74
Rot. Bonds1

About 4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborinane

4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborinane (PubChem CID 172846490) has the molecular formula C9H14BF3O2 and a molecular weight of 222.01 g/mol. Its IUPAC name is 4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborinane.

Molecular Properties

Compound Name4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborinane
PubChem CID172846490
Molecular FormulaC9H14BF3O2
Molecular Weight222.01 g/mol
Exact Mass222.10
IUPAC Name4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborinane
SMILESCC1CC(C)(C)OB(C=CC(F)(F)F)O1
InChIInChI=1S/C9H14BF3O2/c1-7-6-8(2,3)15-10(14-7)5-4-9(11,12)13/h4-5,7H,6H2,1-3H3
InChIKeyXMLHXLKEZKEWPZ-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'}

Analyze 4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborinane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborinane?
The IUPAC name of 4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborinane (CID 172846490) is 4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborinane.
What is the SMILES notation for 4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborinane?
The canonical SMILES for 4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborinane is CC1CC(C)(C)OB(C=CC(F)(F)F)O1.
What is the InChIKey of 4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborinane?
The InChIKey is XMLHXLKEZKEWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BF3O2/c1-7-6-8(2,3)15-10(14-7)5-4-9(11,12)13/h4-5,7H,6H2,1-3H3.
What are the key properties of 4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborinane?
4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborinane 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 4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-enyl)-1,3,2-dioxaborinane is sourced from PubChem (CID 172846490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).