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

C15H11BrClFN2 — CID 43660459

IUPAC1-(4-bromo-2-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole
SMILESCc1cc(Br)ccc1-n1c(CCl)nc2cc(F)ccc21
InChIInChI=1S/C15H11BrClFN2/c1-9-6-10(16)2-4-13(9)20-14-5-3-11(18)7-12(14)19-15(20)8-17/h2-7H,8H2,1H3
InChIKeyKXBQQJSTPUWTDU-UHFFFAOYSA-N
MW353.62 g/mol
LogP4.97
Rot. Bonds2

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

1-(4-bromo-2-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole (PubChem CID 43660459) has the molecular formula C15H11BrClFN2 and a molecular weight of 353.62 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole
PubChem CID43660459
Molecular FormulaC15H11BrClFN2
Molecular Weight353.62 g/mol
Exact Mass351.98
IUPAC Name1-(4-bromo-2-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole
SMILESCc1cc(Br)ccc1-n1c(CCl)nc2cc(F)ccc21
InChIInChI=1S/C15H11BrClFN2/c1-9-6-10(16)2-4-13(9)20-14-5-3-11(18)7-12(14)19-15(20)8-17/h2-7H,8H2,1H3
InChIKeyKXBQQJSTPUWTDU-UHFFFAOYSA-N
XLogP4.97
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.62
LogP ≤ 54.97
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

5-bromo-2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)benzimidazole
CID 43660511
2-(chloromethyl)-5-fluoro-1-(4-fluoro-2-methylphenyl)benzimidazole
CID 43660513
1-(4-bromo-2-chlorophenyl)-2-(chloromethyl)-5-fluorobenzimidazole
CID 43661001
5-chloro-2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)benzimidazole
CID 43659708
1-(4-bromo-2-methylphenyl)-2-(chloromethyl)-6,7-difluorobenzimidazole
CID 63546819
1-(4-bromo-2-methylphenyl)-5-chloro-2-(2-chloroethyl)benzimidazole
CID 43666812
5-bromo-1-(2-bromo-4-fluorophenyl)-2-(2-chloroethyl)benzimidazole
CID 43667223
2-(chloromethyl)-1-(2-chloro-5-methylphenyl)-5-fluorobenzimidazole
CID 107637855
5-bromo-2-(chloromethyl)-1-(3-fluoro-5-methylphenyl)benzimidazole
CID 79050150
1-(4-bromo-2-methylphenyl)-2-(2-chloroethyl)benzimidazole
CID 43666818
5-chloro-2-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)benzimidazole
CID 43666896
6-bromo-1-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)benzimidazole
CID 107593137

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole (CID 43660459) is 1-(4-bromo-2-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole is Cc1cc(Br)ccc1-n1c(CCl)nc2cc(F)ccc21.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole?
The InChIKey is KXBQQJSTPUWTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClFN2/c1-9-6-10(16)2-4-13(9)20-14-5-3-11(18)7-12(14)19-15(20)8-17/h2-7H,8H2,1H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole?
1-(4-bromo-2-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole has a molecular weight of 353.62 g/mol, XLogP of 4.97, 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-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole is sourced from PubChem (CID 43660459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).