1-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)-6-methylbenzimidazole

C16H13BrClFN2 — CID 107593132

IUPAC1-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)-6-methylbenzimidazole
SMILESCc1ccc2nc(CCl)n(-c3cc(Br)c(F)cc3C)c2c1
InChIInChI=1S/C16H13BrClFN2/c1-9-3-4-13-15(5-9)21(16(8-18)20-13)14-7-11(17)12(19)6-10(14)2/h3-7H,8H2,1-2H3
InChIKeyCCBBHQSEVBFPQS-UHFFFAOYSA-N
MW367.65 g/mol
LogP5.28
Rot. Bonds2

About 1-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)-6-methylbenzimidazole

1-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)-6-methylbenzimidazole (PubChem CID 107593132) has the molecular formula C16H13BrClFN2 and a molecular weight of 367.65 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)-6-methylbenzimidazole.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)-6-methylbenzimidazole
PubChem CID107593132
Molecular FormulaC16H13BrClFN2
Molecular Weight367.65 g/mol
Exact Mass365.99
IUPAC Name1-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)-6-methylbenzimidazole
SMILESCc1ccc2nc(CCl)n(-c3cc(Br)c(F)cc3C)c2c1
InChIInChI=1S/C16H13BrClFN2/c1-9-3-4-13-15(5-9)21(16(8-18)20-13)14-7-11(17)12(19)6-10(14)2/h3-7H,8H2,1-2H3
InChIKeyCCBBHQSEVBFPQS-UHFFFAOYSA-N
XLogP5.28
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.65
LogP ≤ 55.28
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-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)benzimidazole
CID 107593137
1-(5-bromo-2,4-difluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 102854313
6-bromo-1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole
CID 116738743
5-bromo-2-(chloromethyl)-1-(2-chloro-4-methylphenyl)-6-fluorobenzimidazole
CID 66088497
6-bromo-2-(chloromethyl)-1-(2-fluoro-5-methylphenyl)benzimidazole
CID 65344941
6-bromo-2-(chloromethyl)-5-fluoro-1-(2-methylphenyl)benzimidazole
CID 116738729
5-bromo-2-(chloromethyl)-6-fluoro-1-(3-fluoro-2-methylphenyl)benzimidazole
CID 66087694
6-bromo-1-(5-bromo-2-methylphenyl)-2-(chloromethyl)benzimidazole
CID 65344902
1-(2-bromo-5-methylphenyl)-2-(chloromethyl)benzimidazole
CID 82766784
1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 43660921
5-bromo-2-(chloromethyl)-1-(2,5-dichlorophenyl)-6-fluorobenzimidazole
CID 66087106
5-bromo-2-(chloromethyl)-1-(1,3-dimethylpyrazol-4-yl)-6-fluorobenzimidazole
CID 102806455

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)-6-methylbenzimidazole?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)-6-methylbenzimidazole (CID 107593132) is 1-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)-6-methylbenzimidazole.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)-6-methylbenzimidazole?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)-6-methylbenzimidazole is Cc1ccc2nc(CCl)n(-c3cc(Br)c(F)cc3C)c2c1.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)-6-methylbenzimidazole?
The InChIKey is CCBBHQSEVBFPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFN2/c1-9-3-4-13-15(5-9)21(16(8-18)20-13)14-7-11(17)12(19)6-10(14)2/h3-7H,8H2,1-2H3.
What are the key properties of 1-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)-6-methylbenzimidazole?
1-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)-6-methylbenzimidazole has a molecular weight of 367.65 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)-6-methylbenzimidazole is sourced from PubChem (CID 107593132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).