6-bromo-2-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole

C16H15BrClN3 — CID 65344800

IUPAC6-bromo-2-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole
SMILESCC(Cl)c1nc2ccc(Br)cc2n1C(C)c1ccncc1
InChIInChI=1S/C16H15BrClN3/c1-10(18)16-20-14-4-3-13(17)9-15(14)21(16)11(2)12-5-7-19-8-6-12/h3-11H,1-2H3
InChIKeyPXTSMVUCSSDSEN-UHFFFAOYSA-N
MW364.67 g/mol
LogP5.10
Rot. Bonds3

About 6-bromo-2-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole

6-bromo-2-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole (PubChem CID 65344800) has the molecular formula C16H15BrClN3 and a molecular weight of 364.67 g/mol. Its IUPAC name is 6-bromo-2-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole
PubChem CID65344800
Molecular FormulaC16H15BrClN3
Molecular Weight364.67 g/mol
Exact Mass363.01
IUPAC Name6-bromo-2-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole
SMILESCC(Cl)c1nc2ccc(Br)cc2n1C(C)c1ccncc1
InChIInChI=1S/C16H15BrClN3/c1-10(18)16-20-14-4-3-13(17)9-15(14)21(16)11(2)12-5-7-19-8-6-12/h3-11H,1-2H3
InChIKeyPXTSMVUCSSDSEN-UHFFFAOYSA-N
XLogP5.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.67
LogP ≤ 55.10
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-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole?
The IUPAC name of 6-bromo-2-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole (CID 65344800) is 6-bromo-2-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole.
What is the SMILES notation for 6-bromo-2-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole?
The canonical SMILES for 6-bromo-2-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole is CC(Cl)c1nc2ccc(Br)cc2n1C(C)c1ccncc1.
What is the InChIKey of 6-bromo-2-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole?
The InChIKey is PXTSMVUCSSDSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClN3/c1-10(18)16-20-14-4-3-13(17)9-15(14)21(16)11(2)12-5-7-19-8-6-12/h3-11H,1-2H3.
What are the key properties of 6-bromo-2-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole?
6-bromo-2-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole has a molecular weight of 364.67 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole is sourced from PubChem (CID 65344800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).