1-(4-bromo-3-chlorophenyl)-2-(2-chloroethyl)-6-methylbenzimidazole

C16H13BrCl2N2 — CID 107614232

IUPAC1-(4-bromo-3-chlorophenyl)-2-(2-chloroethyl)-6-methylbenzimidazole
SMILESCc1ccc2nc(CCCl)n(-c3ccc(Br)c(Cl)c3)c2c1
InChIInChI=1S/C16H13BrCl2N2/c1-10-2-5-14-15(8-10)21(16(20-14)6-7-18)11-3-4-12(17)13(19)9-11/h2-5,8-9H,6-7H2,1H3
InChIKeyVOTRECPTVLKPRI-UHFFFAOYSA-N
MW384.10 g/mol
LogP5.53
Rot. Bonds3

About 1-(4-bromo-3-chlorophenyl)-2-(2-chloroethyl)-6-methylbenzimidazole

1-(4-bromo-3-chlorophenyl)-2-(2-chloroethyl)-6-methylbenzimidazole (PubChem CID 107614232) has the molecular formula C16H13BrCl2N2 and a molecular weight of 384.10 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-2-(2-chloroethyl)-6-methylbenzimidazole.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-2-(2-chloroethyl)-6-methylbenzimidazole
PubChem CID107614232
Molecular FormulaC16H13BrCl2N2
Molecular Weight384.10 g/mol
Exact Mass381.96
IUPAC Name1-(4-bromo-3-chlorophenyl)-2-(2-chloroethyl)-6-methylbenzimidazole
SMILESCc1ccc2nc(CCCl)n(-c3ccc(Br)c(Cl)c3)c2c1
InChIInChI=1S/C16H13BrCl2N2/c1-10-2-5-14-15(8-10)21(16(20-14)6-7-18)11-3-4-12(17)13(19)9-11/h2-5,8-9H,6-7H2,1H3
InChIKeyVOTRECPTVLKPRI-UHFFFAOYSA-N
XLogP5.53
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.10
LogP ≤ 55.53
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-(3-bromo-5-methylphenyl)-2-(2-chloroethyl)-6-methylbenzimidazole
CID 107576187
1-(4-bromo-3-methylphenyl)-2-(2-chloroethyl)-5-methylbenzimidazole
CID 43667361
5-bromo-2-(2-chloroethyl)-6-fluoro-1-(4-methylphenyl)benzimidazole
CID 66088874
2-(2-chloroethyl)-1-(3,4-dichlorophenyl)-6-fluorobenzimidazole
CID 63546455
6-bromo-3-(4-bromo-3-chlorophenyl)-2-(2-chloroethyl)imidazo[4,5-b]pyridine
CID 107614215
5-bromo-2-(2-chloroethyl)-1-(3,4-dichlorophenyl)benzimidazole
CID 43666790
1-(3-bromophenyl)-2-(2-chloroethyl)-5-methylbenzimidazole
CID 43666700
1-(2-bromo-5-methylphenyl)-2-(2-chloroethyl)benzimidazole
CID 82766388
6-chloro-2-(2-chloroethyl)-1-(3-fluoro-4-methylphenyl)benzimidazole
CID 115470935
6-bromo-2-(2-chloroethyl)-1-(2,4-dimethylphenyl)benzimidazole
CID 65344743
1-(4-chloro-3-methoxyphenyl)-2-(chloromethyl)-6-methylbenzimidazole
CID 107622390
1-(4-bromo-3-chlorophenyl)-2-(chloromethyl)imidazo[4,5-c]pyridine
CID 107614265

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-2-(2-chloroethyl)-6-methylbenzimidazole?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-2-(2-chloroethyl)-6-methylbenzimidazole (CID 107614232) is 1-(4-bromo-3-chlorophenyl)-2-(2-chloroethyl)-6-methylbenzimidazole.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-2-(2-chloroethyl)-6-methylbenzimidazole?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-2-(2-chloroethyl)-6-methylbenzimidazole is Cc1ccc2nc(CCCl)n(-c3ccc(Br)c(Cl)c3)c2c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-2-(2-chloroethyl)-6-methylbenzimidazole?
The InChIKey is VOTRECPTVLKPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2N2/c1-10-2-5-14-15(8-10)21(16(20-14)6-7-18)11-3-4-12(17)13(19)9-11/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 1-(4-bromo-3-chlorophenyl)-2-(2-chloroethyl)-6-methylbenzimidazole?
1-(4-bromo-3-chlorophenyl)-2-(2-chloroethyl)-6-methylbenzimidazole has a molecular weight of 384.10 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-2-(2-chloroethyl)-6-methylbenzimidazole is sourced from PubChem (CID 107614232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).