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

C13H16BF3O2 — CID 2760604

IUPAC4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C13H16BF3O2/c1-11(2)12(3,4)19-14(18-11)10-7-5-6-9(8-10)13(15,16)17/h5-8H,1-4H3
InChIKeyGJNOCGLTCQPYAC-UHFFFAOYSA-N
MW272.07 g/mol
LogP3.00
Rot. Bonds1

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

4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 2760604) has the molecular formula C13H16BF3O2 and a molecular weight of 272.07 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
PubChem CID2760604
Molecular FormulaC13H16BF3O2
Molecular Weight272.07 g/mol
Exact Mass272.12
IUPAC Name4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C13H16BF3O2/c1-11(2)12(3,4)19-14(18-11)10-7-5-6-9(8-10)13(15,16)17/h5-8H,1-4H3
InChIKeyGJNOCGLTCQPYAC-UHFFFAOYSA-N
XLogP3.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.07
LogP ≤ 53.00
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-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane (CID 2760604) is 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is GJNOCGLTCQPYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BF3O2/c1-11(2)12(3,4)19-14(18-11)10-7-5-6-9(8-10)13(15,16)17/h5-8H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 272.07 g/mol, XLogP of 3.00, 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-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 2760604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).