5-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole

C16H13Cl3N2 — CID 43666678

IUPAC5-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole
SMILESCc1ccc(Cl)cc1-n1c(CCCl)nc2cc(Cl)ccc21
InChIInChI=1S/C16H13Cl3N2/c1-10-2-3-12(19)9-15(10)21-14-5-4-11(18)8-13(14)20-16(21)6-7-17/h2-5,8-9H,6-7H2,1H3
InChIKeyVQOHSUQFJVEPDV-UHFFFAOYSA-N
MW339.65 g/mol
LogP5.42
Rot. Bonds3

About 5-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole

5-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole (PubChem CID 43666678) has the molecular formula C16H13Cl3N2 and a molecular weight of 339.65 g/mol. Its IUPAC name is 5-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole
PubChem CID43666678
Molecular FormulaC16H13Cl3N2
Molecular Weight339.65 g/mol
Exact Mass338.01
IUPAC Name5-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole
SMILESCc1ccc(Cl)cc1-n1c(CCCl)nc2cc(Cl)ccc21
InChIInChI=1S/C16H13Cl3N2/c1-10-2-3-12(19)9-15(10)21-14-5-4-11(18)8-13(14)20-16(21)6-7-17/h2-5,8-9H,6-7H2,1H3
InChIKeyVQOHSUQFJVEPDV-UHFFFAOYSA-N
XLogP5.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.65
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole?
The IUPAC name of 5-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole (CID 43666678) is 5-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole.
What is the SMILES notation for 5-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole?
The canonical SMILES for 5-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole is Cc1ccc(Cl)cc1-n1c(CCCl)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole?
The InChIKey is VQOHSUQFJVEPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2/c1-10-2-3-12(19)9-15(10)21-14-5-4-11(18)8-13(14)20-16(21)6-7-17/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 5-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole?
5-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole has a molecular weight of 339.65 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole is sourced from PubChem (CID 43666678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).