1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-methylbenzimidazole

C16H14BrClN2 — CID 43660921

IUPAC1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-methylbenzimidazole
SMILESCc1ccc(-n2c(CCl)nc3cc(C)ccc32)c(Br)c1
InChIInChI=1S/C16H14BrClN2/c1-10-3-5-14(12(17)7-10)20-15-6-4-11(2)8-13(15)19-16(20)9-18/h3-8H,9H2,1-2H3
InChIKeyVAXVLXSOYLCNFA-UHFFFAOYSA-N
MW349.66 g/mol
LogP5.14
Rot. Bonds2

About 1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-methylbenzimidazole

1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-methylbenzimidazole (PubChem CID 43660921) has the molecular formula C16H14BrClN2 and a molecular weight of 349.66 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-methylbenzimidazole.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-methylbenzimidazole
PubChem CID43660921
Molecular FormulaC16H14BrClN2
Molecular Weight349.66 g/mol
Exact Mass348.00
IUPAC Name1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-methylbenzimidazole
SMILESCc1ccc(-n2c(CCl)nc3cc(C)ccc32)c(Br)c1
InChIInChI=1S/C16H14BrClN2/c1-10-3-5-14(12(17)7-10)20-15-6-4-11(2)8-13(15)19-16(20)9-18/h3-8H,9H2,1-2H3
InChIKeyVAXVLXSOYLCNFA-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

6-bromo-1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole
CID 116738743
1-(5-bromo-2,4-difluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 102854313
2-(chloromethyl)-1-(2,6-dibromophenyl)-5-methylbenzimidazole
CID 107601483
1-(5-bromo-2-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 63546504
5-bromo-1-(2-bromo-4-chlorophenyl)-2-(chloromethyl)benzimidazole
CID 81275644
2-(chloromethyl)-1-(2,5-dichlorophenyl)-5-methylbenzimidazole
CID 43660436
1-(2-bromo-5-methylphenyl)-2-(chloromethyl)benzimidazole
CID 82766784
1-(2-bromo-4-chlorophenyl)-2-(chloromethyl)-5-iodobenzimidazole
CID 81274666
2-(chloromethyl)-5-methyl-1-(2-propan-2-ylphenyl)benzimidazole
CID 43660844
2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N,N-dimethylaniline
CID 106760326
5-bromo-2-(chloromethyl)-1-(2-chloro-4-methylphenyl)-6-fluorobenzimidazole
CID 66088497
2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole
CID 43660372

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-methylbenzimidazole?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-methylbenzimidazole (CID 43660921) is 1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-methylbenzimidazole.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-methylbenzimidazole?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-methylbenzimidazole is Cc1ccc(-n2c(CCl)nc3cc(C)ccc32)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-methylbenzimidazole?
The InChIKey is VAXVLXSOYLCNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2/c1-10-3-5-14(12(17)7-10)20-15-6-4-11(2)8-13(15)19-16(20)9-18/h3-8H,9H2,1-2H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-methylbenzimidazole?
1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-methylbenzimidazole 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-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-methylbenzimidazole is sourced from PubChem (CID 43660921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).