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

C16H13Cl3N2 — CID 104837444

IUPAC4-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole
SMILESCc1ccc(Cl)cc1-n1c(CCCl)nc2c(Cl)cccc21
InChIInChI=1S/C16H13Cl3N2/c1-10-5-6-11(18)9-14(10)21-13-4-2-3-12(19)16(13)20-15(21)7-8-17/h2-6,9H,7-8H2,1H3
InChIKeyXUMMRCQKTOAIGP-UHFFFAOYSA-N
MW339.65 g/mol
LogP5.42
Rot. Bonds3

About 4-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole

4-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole (PubChem CID 104837444) has the molecular formula C16H13Cl3N2 and a molecular weight of 339.65 g/mol. Its IUPAC name is 4-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole
PubChem CID104837444
Molecular FormulaC16H13Cl3N2
Molecular Weight339.65 g/mol
Exact Mass338.01
IUPAC Name4-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole
SMILESCc1ccc(Cl)cc1-n1c(CCCl)nc2c(Cl)cccc21
InChIInChI=1S/C16H13Cl3N2/c1-10-5-6-11(18)9-14(10)21-13-4-2-3-12(19)16(13)20-15(21)7-8-17/h2-6,9H,7-8H2,1H3
InChIKeyXUMMRCQKTOAIGP-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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Related Compounds

1-(5-bromo-2-methylphenyl)-4-chloro-2-(2-chloroethyl)benzimidazole
CID 104837709
4-chloro-2-(2-chloroethyl)-1-(4-chloro-2-fluorophenyl)benzimidazole
CID 104837807
5-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole
CID 43666678
4-chloro-2-(2-chloroethyl)-1-(2,4-difluorophenyl)benzimidazole
CID 104837501
4-chloro-2-(2-chloroethyl)-1-(2,3-difluorophenyl)benzimidazole
CID 104837746
2-(2-chloroethyl)-1-(4-chloro-2-fluorophenyl)-4-fluorobenzimidazole
CID 63544886
4-chloro-1-(5-chloro-2-methoxyphenyl)-2-(chloromethyl)benzimidazole
CID 104837476
5-chloro-2-(2-chloroethyl)-1-(2-methylphenyl)benzimidazole
CID 43667207
2-(2-chloroethyl)-1-(2,5-dichlorophenyl)benzimidazole
CID 43666804
2-(2-chloroethyl)-1-(2,4-dichlorophenyl)-7-methylbenzimidazole
CID 115552924
5-chloro-2-(2-chloroethyl)-1-(2-chloro-6-methylphenyl)benzimidazole
CID 66252376
2-(2-chloroethyl)-1-(2-chloro-4-fluorophenyl)-4-fluorobenzimidazole
CID 60789995

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole?
The IUPAC name of 4-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole (CID 104837444) is 4-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole.
What is the SMILES notation for 4-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole?
The canonical SMILES for 4-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole is Cc1ccc(Cl)cc1-n1c(CCCl)nc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole?
The InChIKey is XUMMRCQKTOAIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2/c1-10-5-6-11(18)9-14(10)21-13-4-2-3-12(19)16(13)20-15(21)7-8-17/h2-6,9H,7-8H2,1H3.
What are the key properties of 4-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole?
4-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 4-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole is sourced from PubChem (CID 104837444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).