2-benzyl-4-(2-bromoethyl)-4,5,5-trimethyl-1,3,2-dioxaborolane

C14H20BBrO2 — CID 175264049

IUPAC2-benzyl-4-(2-bromoethyl)-4,5,5-trimethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(Cc2ccccc2)OC1(C)CCBr
InChIInChI=1S/C14H20BBrO2/c1-13(2)14(3,9-10-16)18-15(17-13)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyCDDGUTVGSCLSNI-UHFFFAOYSA-N
MW311.03 g/mol
LogP3.63
Rot. Bonds4

About 2-benzyl-4-(2-bromoethyl)-4,5,5-trimethyl-1,3,2-dioxaborolane

2-benzyl-4-(2-bromoethyl)-4,5,5-trimethyl-1,3,2-dioxaborolane (PubChem CID 175264049) has the molecular formula C14H20BBrO2 and a molecular weight of 311.03 g/mol. Its IUPAC name is 2-benzyl-4-(2-bromoethyl)-4,5,5-trimethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-benzyl-4-(2-bromoethyl)-4,5,5-trimethyl-1,3,2-dioxaborolane
PubChem CID175264049
Molecular FormulaC14H20BBrO2
Molecular Weight311.03 g/mol
Exact Mass310.07
IUPAC Name2-benzyl-4-(2-bromoethyl)-4,5,5-trimethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(Cc2ccccc2)OC1(C)CCBr
InChIInChI=1S/C14H20BBrO2/c1-13(2)14(3,9-10-16)18-15(17-13)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyCDDGUTVGSCLSNI-UHFFFAOYSA-N
XLogP3.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.03
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(2-bromoethyl)-4,5,5-trimethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-benzyl-4-(2-bromoethyl)-4,5,5-trimethyl-1,3,2-dioxaborolane (CID 175264049) is 2-benzyl-4-(2-bromoethyl)-4,5,5-trimethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-benzyl-4-(2-bromoethyl)-4,5,5-trimethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-benzyl-4-(2-bromoethyl)-4,5,5-trimethyl-1,3,2-dioxaborolane is CC1(C)OB(Cc2ccccc2)OC1(C)CCBr.
What is the InChIKey of 2-benzyl-4-(2-bromoethyl)-4,5,5-trimethyl-1,3,2-dioxaborolane?
The InChIKey is CDDGUTVGSCLSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BBrO2/c1-13(2)14(3,9-10-16)18-15(17-13)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3.
What are the key properties of 2-benzyl-4-(2-bromoethyl)-4,5,5-trimethyl-1,3,2-dioxaborolane?
2-benzyl-4-(2-bromoethyl)-4,5,5-trimethyl-1,3,2-dioxaborolane has a molecular weight of 311.03 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(2-bromoethyl)-4,5,5-trimethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 175264049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).