2-(4-bromo-2-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H20BBrO2 — CID 131676846

IUPAC2-(4-bromo-2-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCc1cc(Br)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H20BBrO2/c1-6-10-9-11(16)7-8-12(10)15-17-13(2,3)14(4,5)18-15/h7-9H,6H2,1-5H3
InChIKeyIVMWFBWQBOCRGY-UHFFFAOYSA-N
MW311.03 g/mol
LogP3.31
Rot. Bonds2

About 2-(4-bromo-2-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4-bromo-2-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 131676846) has the molecular formula C14H20BBrO2 and a molecular weight of 311.03 g/mol. Its IUPAC name is 2-(4-bromo-2-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-bromo-2-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID131676846
Molecular FormulaC14H20BBrO2
Molecular Weight311.03 g/mol
Exact Mass310.07
IUPAC Name2-(4-bromo-2-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCc1cc(Br)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H20BBrO2/c1-6-10-9-11(16)7-8-12(10)15-17-13(2,3)14(4,5)18-15/h7-9H,6H2,1-5H3
InChIKeyIVMWFBWQBOCRGY-UHFFFAOYSA-N
XLogP3.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.03
LogP ≤ 53.31
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 2-(4-bromo-2-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-bromo-2-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 131676846) is 2-(4-bromo-2-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-bromo-2-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-bromo-2-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCc1cc(Br)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(4-bromo-2-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is IVMWFBWQBOCRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BBrO2/c1-6-10-9-11(16)7-8-12(10)15-17-13(2,3)14(4,5)18-15/h7-9H,6H2,1-5H3.
What are the key properties of 2-(4-bromo-2-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-bromo-2-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 311.03 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 131676846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).