2-[1-(4-bromophenyl)ethoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H20BBrO3 — CID 132609191

IUPAC2-[1-(4-bromophenyl)ethoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(OB1OC(C)(C)C(C)(C)O1)c1ccc(Br)cc1
InChIInChI=1S/C14H20BBrO3/c1-10(11-6-8-12(16)9-7-11)17-15-18-13(2,3)14(4,5)19-15/h6-10H,1-5H3
InChIKeyCUXJBNJTTHZWIQ-UHFFFAOYSA-N
MW327.03 g/mol
LogP4.12
Rot. Bonds3

About 2-[1-(4-bromophenyl)ethoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-(4-bromophenyl)ethoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 132609191) has the molecular formula C14H20BBrO3 and a molecular weight of 327.03 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)ethoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)ethoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID132609191
Molecular FormulaC14H20BBrO3
Molecular Weight327.03 g/mol
Exact Mass326.07
IUPAC Name2-[1-(4-bromophenyl)ethoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(OB1OC(C)(C)C(C)(C)O1)c1ccc(Br)cc1
InChIInChI=1S/C14H20BBrO3/c1-10(11-6-8-12(16)9-7-11)17-15-18-13(2,3)14(4,5)19-15/h6-10H,1-5H3
InChIKeyCUXJBNJTTHZWIQ-UHFFFAOYSA-N
XLogP4.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.03
LogP ≤ 54.12
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 2-[1-(4-bromophenyl)ethoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-(4-bromophenyl)ethoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 132609191) is 2-[1-(4-bromophenyl)ethoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-(4-bromophenyl)ethoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-(4-bromophenyl)ethoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(OB1OC(C)(C)C(C)(C)O1)c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromophenyl)ethoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CUXJBNJTTHZWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BBrO3/c1-10(11-6-8-12(16)9-7-11)17-15-18-13(2,3)14(4,5)19-15/h6-10H,1-5H3.
What are the key properties of 2-[1-(4-bromophenyl)ethoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-(4-bromophenyl)ethoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 327.03 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)ethoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 132609191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).