4,4,5,5-tetramethyl-2-[1-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane

C12H18BF3O2 — CID 176808121

IUPAC4,4,5,5-tetramethyl-2-[1-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2C3CC2(C(F)(F)F)C3)OC1(C)C
InChIInChI=1S/C12H18BF3O2/c1-9(2)10(3,4)18-13(17-9)8-7-5-11(8,6-7)12(14,15)16/h7-8H,5-6H2,1-4H3
InChIKeyZCUUKTGYUNJAJS-UHFFFAOYSA-N
MW262.08 g/mol
LogP3.42
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-[1-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[1-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane (PubChem CID 176808121) has the molecular formula C12H18BF3O2 and a molecular weight of 262.08 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[1-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[1-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane
PubChem CID176808121
Molecular FormulaC12H18BF3O2
Molecular Weight262.08 g/mol
Exact Mass262.14
IUPAC Name4,4,5,5-tetramethyl-2-[1-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2C3CC2(C(F)(F)F)C3)OC1(C)C
InChIInChI=1S/C12H18BF3O2/c1-9(2)10(3,4)18-13(17-9)8-7-5-11(8,6-7)12(14,15)16/h7-8H,5-6H2,1-4H3
InChIKeyZCUUKTGYUNJAJS-UHFFFAOYSA-N
XLogP3.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.08
LogP ≤ 53.42
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-[1-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]-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-[1-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[1-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane (CID 176808121) is 4,4,5,5-tetramethyl-2-[1-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[1-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[1-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane is CC1(C)OB(C2C3CC2(C(F)(F)F)C3)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[1-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane?
The InChIKey is ZCUUKTGYUNJAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BF3O2/c1-9(2)10(3,4)18-13(17-9)8-7-5-11(8,6-7)12(14,15)16/h7-8H,5-6H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[1-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[1-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane has a molecular weight of 262.08 g/mol, XLogP of 3.42, 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-[1-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 176808121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).