1-(4-bromo-3-chlorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole

C16H13BrCl2N2 — CID 107614194

IUPAC1-(4-bromo-3-chlorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(C(C)Cl)n2-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H13BrCl2N2/c1-9-3-6-15-14(7-9)20-16(10(2)18)21(15)11-4-5-12(17)13(19)8-11/h3-8,10H,1-2H3
InChIKeyNCCULIIFMZZYOB-UHFFFAOYSA-N
MW384.10 g/mol
LogP6.05
Rot. Bonds2

About 1-(4-bromo-3-chlorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole

1-(4-bromo-3-chlorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole (PubChem CID 107614194) has the molecular formula C16H13BrCl2N2 and a molecular weight of 384.10 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole
PubChem CID107614194
Molecular FormulaC16H13BrCl2N2
Molecular Weight384.10 g/mol
Exact Mass381.96
IUPAC Name1-(4-bromo-3-chlorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(C(C)Cl)n2-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H13BrCl2N2/c1-9-3-6-15-14(7-9)20-16(10(2)18)21(15)11-4-5-12(17)13(19)8-11/h3-8,10H,1-2H3
InChIKeyNCCULIIFMZZYOB-UHFFFAOYSA-N
XLogP6.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.10
LogP ≤ 56.05
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-(1-chloroethyl)-1-(3-chlorophenyl)-5-methylbenzimidazole
CID 43666722
2-(1-chloroethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole
CID 43666710
1-(2-bromo-4-chlorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole
CID 81280966
1-(2-bromo-5-methylphenyl)-5-chloro-2-(1-chloroethyl)benzimidazole
CID 82747136
1-(2-bromo-5-fluorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole
CID 107638114
2-(1-chloroethyl)-1-(2,5-dichlorophenyl)-5-methylbenzimidazole
CID 43666807
1-(3-bromo-4-fluorophenyl)-2-(1-chloroethyl)-6-methylbenzimidazole
CID 104780064
2-(1-chloroethyl)-1-(2-chloro-4-iodophenyl)-5-methylbenzimidazole
CID 107607281
1-(2-bromo-6-fluorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole
CID 107601622
1-(4-bromo-3-methylphenyl)-6-chloro-2-(1-chloroethyl)benzimidazole
CID 115471037
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(3-methylphenyl)benzimidazole
CID 66088494
1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole
CID 66082217

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole (CID 107614194) is 1-(4-bromo-3-chlorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole is Cc1ccc2c(c1)nc(C(C)Cl)n2-c1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole?
The InChIKey is NCCULIIFMZZYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2N2/c1-9-3-6-15-14(7-9)20-16(10(2)18)21(15)11-4-5-12(17)13(19)8-11/h3-8,10H,1-2H3.
What are the key properties of 1-(4-bromo-3-chlorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole?
1-(4-bromo-3-chlorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole has a molecular weight of 384.10 g/mol, XLogP of 6.05, 2 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-(1-chloroethyl)-5-methylbenzimidazole is sourced from PubChem (CID 107614194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).