1-(5-bromo-2,4-difluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole

C15H10BrClF2N2 — CID 102854313

IUPAC1-(5-bromo-2,4-difluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(CCl)n2-c1cc(Br)c(F)cc1F
InChIInChI=1S/C15H10BrClF2N2/c1-8-2-3-13-12(4-8)20-15(7-17)21(13)14-5-9(16)10(18)6-11(14)19/h2-6H,7H2,1H3
InChIKeyXUEIVPAKMVRECE-UHFFFAOYSA-N
MW371.61 g/mol
LogP5.11
Rot. Bonds2

About 1-(5-bromo-2,4-difluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole

1-(5-bromo-2,4-difluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole (PubChem CID 102854313) has the molecular formula C15H10BrClF2N2 and a molecular weight of 371.61 g/mol. Its IUPAC name is 1-(5-bromo-2,4-difluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole.

Molecular Properties

Compound Name1-(5-bromo-2,4-difluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole
PubChem CID102854313
Molecular FormulaC15H10BrClF2N2
Molecular Weight371.61 g/mol
Exact Mass369.97
IUPAC Name1-(5-bromo-2,4-difluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(CCl)n2-c1cc(Br)c(F)cc1F
InChIInChI=1S/C15H10BrClF2N2/c1-8-2-3-13-12(4-8)20-15(7-17)21(13)14-5-9(16)10(18)6-11(14)19/h2-6H,7H2,1H3
InChIKeyXUEIVPAKMVRECE-UHFFFAOYSA-N
XLogP5.11
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 43660921
6-bromo-1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole
CID 116738743
1-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)-6-methylbenzimidazole
CID 107593132
1-(4-bromo-2,5-difluorophenyl)-5-chloro-2-(chloromethyl)benzimidazole
CID 107614154
5-bromo-2-(chloromethyl)-1-(2-chloro-4-methylphenyl)-6-fluorobenzimidazole
CID 66088497
2-(chloromethyl)-5-methyl-1-(3,4,5-trifluorophenyl)benzimidazole
CID 63547219
2-(chloromethyl)-1-(2,6-dibromophenyl)-5-methylbenzimidazole
CID 107601483
6-bromo-2-(chloromethyl)-1-(2-fluoro-5-methylphenyl)benzimidazole
CID 65344941
2-(chloromethyl)-1-(2,5-dichlorophenyl)-5-methylbenzimidazole
CID 43660436
6-bromo-2-(chloromethyl)-5-fluoro-1-(2-methylphenyl)benzimidazole
CID 116738729
6-bromo-1-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)benzimidazole
CID 107593137
5-bromo-2-(chloromethyl)-6-fluoro-1-(3-fluoro-2-methylphenyl)benzimidazole
CID 66087694

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,4-difluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole?
The IUPAC name of 1-(5-bromo-2,4-difluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole (CID 102854313) is 1-(5-bromo-2,4-difluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole.
What is the SMILES notation for 1-(5-bromo-2,4-difluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole?
The canonical SMILES for 1-(5-bromo-2,4-difluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole is Cc1ccc2c(c1)nc(CCl)n2-c1cc(Br)c(F)cc1F.
What is the InChIKey of 1-(5-bromo-2,4-difluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole?
The InChIKey is XUEIVPAKMVRECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClF2N2/c1-8-2-3-13-12(4-8)20-15(7-17)21(13)14-5-9(16)10(18)6-11(14)19/h2-6H,7H2,1H3.
What are the key properties of 1-(5-bromo-2,4-difluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole?
1-(5-bromo-2,4-difluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole has a molecular weight of 371.61 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,4-difluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole is sourced from PubChem (CID 102854313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).