1-(4-bromo-2,6-dimethylphenyl)-2-(chloromethyl)benzimidazole

C16H14BrClN2 — CID 65498853

IUPAC1-(4-bromo-2,6-dimethylphenyl)-2-(chloromethyl)benzimidazole
SMILESCc1cc(Br)cc(C)c1-n1c(CCl)nc2ccccc21
InChIInChI=1S/C16H14BrClN2/c1-10-7-12(17)8-11(2)16(10)20-14-6-4-3-5-13(14)19-15(20)9-18/h3-8H,9H2,1-2H3
InChIKeySNWMXOHVEQGDJG-UHFFFAOYSA-N
MW349.66 g/mol
LogP5.14
Rot. Bonds2

About 1-(4-bromo-2,6-dimethylphenyl)-2-(chloromethyl)benzimidazole

1-(4-bromo-2,6-dimethylphenyl)-2-(chloromethyl)benzimidazole (PubChem CID 65498853) has the molecular formula C16H14BrClN2 and a molecular weight of 349.66 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dimethylphenyl)-2-(chloromethyl)benzimidazole.

Molecular Properties

Compound Name1-(4-bromo-2,6-dimethylphenyl)-2-(chloromethyl)benzimidazole
PubChem CID65498853
Molecular FormulaC16H14BrClN2
Molecular Weight349.66 g/mol
Exact Mass348.00
IUPAC Name1-(4-bromo-2,6-dimethylphenyl)-2-(chloromethyl)benzimidazole
SMILESCc1cc(Br)cc(C)c1-n1c(CCl)nc2ccccc21
InChIInChI=1S/C16H14BrClN2/c1-10-7-12(17)8-11(2)16(10)20-14-6-4-3-5-13(14)19-15(20)9-18/h3-8H,9H2,1-2H3
InChIKeySNWMXOHVEQGDJG-UHFFFAOYSA-N
XLogP5.14
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.66
LogP ≤ 55.14
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

2-(chloromethyl)-1-(2-chloro-6-methylphenyl)benzimidazole
CID 66253533
2-(chloromethyl)-1-(3,4-dimethylphenyl)benzimidazole
CID 29075929
1-(2-bromo-5-methylphenyl)-2-(chloromethyl)benzimidazole
CID 82766784
1-(4-bromo-2-methylphenyl)-2-(2-chloroethyl)benzimidazole
CID 43666818
2-(chloromethyl)-1-(2,6-dibromophenyl)-5-methylbenzimidazole
CID 107601483
2-(chloromethyl)-1-phenylbenzimidazole;hydrochloride
CID 53407605
6-bromo-1-(5-bromo-2-methylphenyl)-2-(chloromethyl)benzimidazole
CID 65344902
1-(4-bromo-2,6-difluorophenyl)-6-chloro-2-(chloromethyl)benzimidazole
CID 115471654
[5-amino-1-(4-bromo-2,6-dimethylphenyl)benzimidazol-2-yl]methanol
CID 65499669
2-(chloromethyl)-1-(2-iodophenyl)benzimidazole
CID 29075912
1-(4-bromo-2-methylphenyl)-7-chloro-2-(chloromethyl)benzimidazole
CID 43660462
1-(4-bromo-2-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole
CID 43660459

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-2-(chloromethyl)benzimidazole?
The IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-2-(chloromethyl)benzimidazole (CID 65498853) is 1-(4-bromo-2,6-dimethylphenyl)-2-(chloromethyl)benzimidazole.
What is the SMILES notation for 1-(4-bromo-2,6-dimethylphenyl)-2-(chloromethyl)benzimidazole?
The canonical SMILES for 1-(4-bromo-2,6-dimethylphenyl)-2-(chloromethyl)benzimidazole is Cc1cc(Br)cc(C)c1-n1c(CCl)nc2ccccc21.
What is the InChIKey of 1-(4-bromo-2,6-dimethylphenyl)-2-(chloromethyl)benzimidazole?
The InChIKey is SNWMXOHVEQGDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2/c1-10-7-12(17)8-11(2)16(10)20-14-6-4-3-5-13(14)19-15(20)9-18/h3-8H,9H2,1-2H3.
What are the key properties of 1-(4-bromo-2,6-dimethylphenyl)-2-(chloromethyl)benzimidazole?
1-(4-bromo-2,6-dimethylphenyl)-2-(chloromethyl)benzimidazole has a molecular weight of 349.66 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dimethylphenyl)-2-(chloromethyl)benzimidazole is sourced from PubChem (CID 65498853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).