1-(2-bromo-6-fluorophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile

C15H8BrClFN3 — CID 107601645

IUPAC1-(2-bromo-6-fluorophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCl)n2-c1c(F)cccc1Br
InChIInChI=1S/C15H8BrClFN3/c16-10-4-2-5-11(18)15(10)21-12-6-1-3-9(8-19)14(12)20-13(21)7-17/h1-6H,7H2
InChIKeyGOCWMJXUWJXWBJ-UHFFFAOYSA-N
MW364.61 g/mol
LogP4.54
Rot. Bonds2

About 1-(2-bromo-6-fluorophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile

1-(2-bromo-6-fluorophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile (PubChem CID 107601645) has the molecular formula C15H8BrClFN3 and a molecular weight of 364.61 g/mol. Its IUPAC name is 1-(2-bromo-6-fluorophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2-bromo-6-fluorophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile
PubChem CID107601645
Molecular FormulaC15H8BrClFN3
Molecular Weight364.61 g/mol
Exact Mass362.96
IUPAC Name1-(2-bromo-6-fluorophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCl)n2-c1c(F)cccc1Br
InChIInChI=1S/C15H8BrClFN3/c16-10-4-2-5-11(18)15(10)21-12-6-1-3-9(8-19)14(12)20-13(21)7-17/h1-6H,7H2
InChIKeyGOCWMJXUWJXWBJ-UHFFFAOYSA-N
XLogP4.54
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.61
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile
CID 104719316
2-(2-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
CID 104719292
1-(2-bromo-6-fluorophenyl)-5,6-dichloro-2-(chloromethyl)benzimidazole
CID 107601575
5-bromo-1-(2-bromo-6-fluorophenyl)-2-(chloromethyl)-6-fluorobenzimidazole
CID 107601623
2-(chloromethyl)-1-(2,5-dichlorophenyl)benzimidazole-4-carbonitrile
CID 104719274
1-(4-bromo-2,6-difluorophenyl)-2-(chloromethyl)-4-fluorobenzimidazole
CID 65499437
2-(chloromethyl)-1-(3-methylphenyl)benzimidazole-4-carbonitrile
CID 104719319
2-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-6-fluorobenzonitrile
CID 60789752
2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole-4-carbonitrile
CID 104719818
1-(2-bromo-6-chloro-4-fluorophenyl)-2-(chloromethyl)-4-fluorobenzimidazole
CID 107614166
2-(chloromethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719165
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile
CID 104719153

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-fluorophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile?
The IUPAC name of 1-(2-bromo-6-fluorophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile (CID 107601645) is 1-(2-bromo-6-fluorophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(2-bromo-6-fluorophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(2-bromo-6-fluorophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile is N#Cc1cccc2c1nc(CCl)n2-c1c(F)cccc1Br.
What is the InChIKey of 1-(2-bromo-6-fluorophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile?
The InChIKey is GOCWMJXUWJXWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClFN3/c16-10-4-2-5-11(18)15(10)21-12-6-1-3-9(8-19)14(12)20-13(21)7-17/h1-6H,7H2.
What are the key properties of 1-(2-bromo-6-fluorophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile?
1-(2-bromo-6-fluorophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile has a molecular weight of 364.61 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-fluorophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 107601645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).