4,4,5,5-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane

C14H18BF3O2 — CID 57497337

IUPAC4,4,5,5-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(Cc2cccc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C14H18BF3O2/c1-12(2)13(3,4)20-15(19-12)9-10-6-5-7-11(8-10)14(16,17)18/h5-8H,9H2,1-4H3
InChIKeyJMTFZFYCYAHNQN-UHFFFAOYSA-N
MW286.10 g/mol
LogP3.88
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane (PubChem CID 57497337) has the molecular formula C14H18BF3O2 and a molecular weight of 286.10 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
PubChem CID57497337
Molecular FormulaC14H18BF3O2
Molecular Weight286.10 g/mol
Exact Mass286.14
IUPAC Name4,4,5,5-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(Cc2cccc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C14H18BF3O2/c1-12(2)13(3,4)20-15(19-12)9-10-6-5-7-11(8-10)14(16,17)18/h5-8H,9H2,1-4H3
InChIKeyJMTFZFYCYAHNQN-UHFFFAOYSA-N
XLogP3.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.10
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane 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 4,4,5,5-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane (CID 57497337) is 4,4,5,5-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane is CC1(C)OB(Cc2cccc(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane?
The InChIKey is JMTFZFYCYAHNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BF3O2/c1-12(2)13(3,4)20-15(19-12)9-10-6-5-7-11(8-10)14(16,17)18/h5-8H,9H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane has a molecular weight of 286.10 g/mol, XLogP of 3.88, 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-[[3-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 57497337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).