1-(4-bromo-3-methylphenyl)-6-chloro-2-(1-chloroethyl)benzimidazole

C16H13BrCl2N2 — CID 115471037

IUPAC1-(4-bromo-3-methylphenyl)-6-chloro-2-(1-chloroethyl)benzimidazole
SMILESCc1cc(-n2c(C(C)Cl)nc3ccc(Cl)cc32)ccc1Br
InChIInChI=1S/C16H13BrCl2N2/c1-9-7-12(4-5-13(9)17)21-15-8-11(19)3-6-14(15)20-16(21)10(2)18/h3-8,10H,1-2H3
InChIKeyUTWOFBMSBBCHTH-UHFFFAOYSA-N
MW384.10 g/mol
LogP6.05
Rot. Bonds2

About 1-(4-bromo-3-methylphenyl)-6-chloro-2-(1-chloroethyl)benzimidazole

1-(4-bromo-3-methylphenyl)-6-chloro-2-(1-chloroethyl)benzimidazole (PubChem CID 115471037) has the molecular formula C16H13BrCl2N2 and a molecular weight of 384.10 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-6-chloro-2-(1-chloroethyl)benzimidazole.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-6-chloro-2-(1-chloroethyl)benzimidazole
PubChem CID115471037
Molecular FormulaC16H13BrCl2N2
Molecular Weight384.10 g/mol
Exact Mass381.96
IUPAC Name1-(4-bromo-3-methylphenyl)-6-chloro-2-(1-chloroethyl)benzimidazole
SMILESCc1cc(-n2c(C(C)Cl)nc3ccc(Cl)cc32)ccc1Br
InChIInChI=1S/C16H13BrCl2N2/c1-9-7-12(4-5-13(9)17)21-15-8-11(19)3-6-14(15)20-16(21)10(2)18/h3-8,10H,1-2H3
InChIKeyUTWOFBMSBBCHTH-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

6-chloro-2-(1-chloroethyl)-1-(2,6-dibromophenyl)benzimidazole
CID 107601547
1-(2-bromo-4-chlorophenyl)-6-chloro-2-(1-chloroethyl)benzimidazole
CID 115471762
1-(3-bromo-4-fluorophenyl)-2-(1-chloroethyl)-6-methylbenzimidazole
CID 104780064
1-(5-bromo-2-methylphenyl)-6-chloro-2-(1-chloroethyl)benzimidazole
CID 115471130
6-bromo-2-(1-chloroethyl)-1-(4-chloro-3-fluorophenyl)benzimidazole
CID 65346315
1-(5-bromo-2-fluorophenyl)-6-chloro-2-(1-chloroethyl)benzimidazole
CID 115471109
5-bromo-2-(1-chloroethyl)-1-(3-chlorophenyl)-6-fluorobenzimidazole
CID 66086140
1-(4-bromo-3-chlorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole
CID 107614194
6-chloro-2-(1-chloroethyl)-1-(4-fluoro-2-methylphenyl)benzimidazole
CID 115470923
1-(2-bromo-4-chlorophenyl)-2-(1-chloroethyl)-6-fluorobenzimidazole
CID 81279916
2-(1-chloroethyl)-1-(3-chlorophenyl)-5-fluoro-6-methylbenzimidazole
CID 103593289
6-chloro-2-(1-chloroethyl)-1-(2,6-difluorophenyl)benzimidazole
CID 115470912

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-6-chloro-2-(1-chloroethyl)benzimidazole?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-6-chloro-2-(1-chloroethyl)benzimidazole (CID 115471037) is 1-(4-bromo-3-methylphenyl)-6-chloro-2-(1-chloroethyl)benzimidazole.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-6-chloro-2-(1-chloroethyl)benzimidazole?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-6-chloro-2-(1-chloroethyl)benzimidazole is Cc1cc(-n2c(C(C)Cl)nc3ccc(Cl)cc32)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-6-chloro-2-(1-chloroethyl)benzimidazole?
The InChIKey is UTWOFBMSBBCHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2N2/c1-9-7-12(4-5-13(9)17)21-15-8-11(19)3-6-14(15)20-16(21)10(2)18/h3-8,10H,1-2H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-6-chloro-2-(1-chloroethyl)benzimidazole?
1-(4-bromo-3-methylphenyl)-6-chloro-2-(1-chloroethyl)benzimidazole 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-methylphenyl)-6-chloro-2-(1-chloroethyl)benzimidazole is sourced from PubChem (CID 115471037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).