3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-carbonitrile

C15H8BrClFN3 — CID 104780013

IUPAC3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(CCl)n(-c3ccc(F)c(Br)c3)c2c1
InChIInChI=1S/C15H8BrClFN3/c16-11-6-10(2-3-12(11)18)21-14-5-9(8-19)1-4-13(14)20-15(21)7-17/h1-6H,7H2
InChIKeyNTACJSBSNIVXFR-UHFFFAOYSA-N
MW364.61 g/mol
LogP4.54
Rot. Bonds2

About 3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-carbonitrile

3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-carbonitrile (PubChem CID 104780013) has the molecular formula C15H8BrClFN3 and a molecular weight of 364.61 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-carbonitrile
PubChem CID104780013
Molecular FormulaC15H8BrClFN3
Molecular Weight364.61 g/mol
Exact Mass362.96
IUPAC Name3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(CCl)n(-c3ccc(F)c(Br)c3)c2c1
InChIInChI=1S/C15H8BrClFN3/c16-11-6-10(2-3-12(11)18)21-14-5-9(8-19)1-4-13(14)20-15(21)7-17/h1-6H,7H2
InChIKeyNTACJSBSNIVXFR-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-(3-bromo-4-fluorophenyl)-2-(chloromethyl)-6-methoxybenzimidazole
CID 104780055
1-(3-bromo-4-fluorophenyl)-2-(chloromethyl)-6-fluoro-5-iodobenzimidazole
CID 104780041
2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)benzimidazole-5-carbonitrile
CID 104715399
1-(3-bromo-4-chlorophenyl)-6-chloro-2-(chloromethyl)benzimidazole
CID 115471721
4-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]benzonitrile
CID 62532397
4-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]benzonitrile
CID 115470947
5-bromo-2-(chloromethyl)-6-fluoro-1-(4-methoxyphenyl)benzimidazole
CID 66085948
1-(3-bromo-4-fluorophenyl)-2-(chloromethyl)-7-methylbenzimidazole
CID 104780082
2-(2-chloroethyl)-3-(4-iodophenyl)benzimidazole-5-carbonitrile
CID 104715345
6-bromo-3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)imidazo[4,5-b]pyridine
CID 104780070
3-bromo-4-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile
CID 107791843
5-bromo-2-(chloromethyl)-6-fluoro-1-phenylbenzimidazole
CID 66085949

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-carbonitrile (CID 104780013) is 3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-carbonitrile is N#Cc1ccc2nc(CCl)n(-c3ccc(F)c(Br)c3)c2c1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-carbonitrile?
The InChIKey is NTACJSBSNIVXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClFN3/c16-11-6-10(2-3-12(11)18)21-14-5-9(8-19)1-4-13(14)20-15(21)7-17/h1-6H,7H2.
What are the key properties of 3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-carbonitrile?
3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-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 3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104780013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).