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

C16H22BF3O3 — CID 58494057

IUPAC4,4,5,5-tetramethyl-2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
SMILESCC(C)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F
InChIInChI=1S/C16H22BF3O3/c1-10(2)21-13-8-7-11(9-12(13)16(18,19)20)17-22-14(3,4)15(5,6)23-17/h7-10H,1-6H3
InChIKeyATIWZSDEDBQRMJ-UHFFFAOYSA-N
MW330.16 g/mol
LogP3.79
Rot. Bonds3

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

4,4,5,5-tetramethyl-2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 58494057) has the molecular formula C16H22BF3O3 and a molecular weight of 330.16 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
PubChem CID58494057
Molecular FormulaC16H22BF3O3
Molecular Weight330.16 g/mol
Exact Mass330.16
IUPAC Name4,4,5,5-tetramethyl-2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
SMILESCC(C)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F
InChIInChI=1S/C16H22BF3O3/c1-10(2)21-13-8-7-11(9-12(13)16(18,19)20)17-22-14(3,4)15(5,6)23-17/h7-10H,1-6H3
InChIKeyATIWZSDEDBQRMJ-UHFFFAOYSA-N
XLogP3.79
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane (CID 58494057) is 4,4,5,5-tetramethyl-2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane is CC(C)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is ATIWZSDEDBQRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BF3O3/c1-10(2)21-13-8-7-11(9-12(13)16(18,19)20)17-22-14(3,4)15(5,6)23-17/h7-10H,1-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 330.16 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 58494057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).