6-bromo-2-(2-chloroethyl)-1-(2,2-dimethyloxan-4-yl)benzimidazole

C16H20BrClN2O — CID 83034239

IUPAC6-bromo-2-(2-chloroethyl)-1-(2,2-dimethyloxan-4-yl)benzimidazole
SMILESCC1(C)CC(n2c(CCCl)nc3ccc(Br)cc32)CCO1
InChIInChI=1S/C16H20BrClN2O/c1-16(2)10-12(6-8-21-16)20-14-9-11(17)3-4-13(14)19-15(20)5-7-18/h3-4,9,12H,5-8,10H2,1-2H3
InChIKeyQJBXAMUPJNCDDZ-UHFFFAOYSA-N
MW371.71 g/mol
LogP4.71
Rot. Bonds3

About 6-bromo-2-(2-chloroethyl)-1-(2,2-dimethyloxan-4-yl)benzimidazole

6-bromo-2-(2-chloroethyl)-1-(2,2-dimethyloxan-4-yl)benzimidazole (PubChem CID 83034239) has the molecular formula C16H20BrClN2O and a molecular weight of 371.71 g/mol. Its IUPAC name is 6-bromo-2-(2-chloroethyl)-1-(2,2-dimethyloxan-4-yl)benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(2-chloroethyl)-1-(2,2-dimethyloxan-4-yl)benzimidazole
PubChem CID83034239
Molecular FormulaC16H20BrClN2O
Molecular Weight371.71 g/mol
Exact Mass370.04
IUPAC Name6-bromo-2-(2-chloroethyl)-1-(2,2-dimethyloxan-4-yl)benzimidazole
SMILESCC1(C)CC(n2c(CCCl)nc3ccc(Br)cc32)CCO1
InChIInChI=1S/C16H20BrClN2O/c1-16(2)10-12(6-8-21-16)20-14-9-11(17)3-4-13(14)19-15(20)5-7-18/h3-4,9,12H,5-8,10H2,1-2H3
InChIKeyQJBXAMUPJNCDDZ-UHFFFAOYSA-N
XLogP4.71
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.71
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-chloroethyl)-1-(2,2-dimethyloxan-4-yl)benzimidazole?
The IUPAC name of 6-bromo-2-(2-chloroethyl)-1-(2,2-dimethyloxan-4-yl)benzimidazole (CID 83034239) is 6-bromo-2-(2-chloroethyl)-1-(2,2-dimethyloxan-4-yl)benzimidazole.
What is the SMILES notation for 6-bromo-2-(2-chloroethyl)-1-(2,2-dimethyloxan-4-yl)benzimidazole?
The canonical SMILES for 6-bromo-2-(2-chloroethyl)-1-(2,2-dimethyloxan-4-yl)benzimidazole is CC1(C)CC(n2c(CCCl)nc3ccc(Br)cc32)CCO1.
What is the InChIKey of 6-bromo-2-(2-chloroethyl)-1-(2,2-dimethyloxan-4-yl)benzimidazole?
The InChIKey is QJBXAMUPJNCDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2O/c1-16(2)10-12(6-8-21-16)20-14-9-11(17)3-4-13(14)19-15(20)5-7-18/h3-4,9,12H,5-8,10H2,1-2H3.
What are the key properties of 6-bromo-2-(2-chloroethyl)-1-(2,2-dimethyloxan-4-yl)benzimidazole?
6-bromo-2-(2-chloroethyl)-1-(2,2-dimethyloxan-4-yl)benzimidazole has a molecular weight of 371.71 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-chloroethyl)-1-(2,2-dimethyloxan-4-yl)benzimidazole is sourced from PubChem (CID 83034239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).