3-bromo-4-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile

C15H8BrClFN3 — CID 107791843

IUPAC3-bromo-4-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2c(CCl)nc3cc(F)ccc32)c(Br)c1
InChIInChI=1S/C15H8BrClFN3/c16-11-5-9(8-19)1-3-13(11)21-14-4-2-10(18)6-12(14)20-15(21)7-17/h1-6H,7H2
InChIKeyFFHLLXDQDUSCHC-UHFFFAOYSA-N
MW364.61 g/mol
LogP4.54
Rot. Bonds2

About 3-bromo-4-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile

3-bromo-4-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile (PubChem CID 107791843) has the molecular formula C15H8BrClFN3 and a molecular weight of 364.61 g/mol. Its IUPAC name is 3-bromo-4-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile
PubChem CID107791843
Molecular FormulaC15H8BrClFN3
Molecular Weight364.61 g/mol
Exact Mass362.96
IUPAC Name3-bromo-4-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2c(CCl)nc3cc(F)ccc32)c(Br)c1
InChIInChI=1S/C15H8BrClFN3/c16-11-5-9(8-19)1-3-13(11)21-14-4-2-10(18)6-12(14)20-15(21)7-17/h1-6H,7H2
InChIKeyFFHLLXDQDUSCHC-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-(2-bromo-4-fluorophenyl)-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole
CID 66111785
1-(4-bromo-2-chlorophenyl)-2-(chloromethyl)-5-fluorobenzimidazole
CID 43661001
2-(chloromethyl)-5-fluoro-1-(4-fluoro-2-methylphenyl)benzimidazole
CID 43660513
1-(4-bromo-2-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole
CID 43660459
2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-5-fluorobenzonitrile
CID 82684234
3-bromo-4-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile
CID 107791865
5-bromo-1-(2-bromo-4-fluorophenyl)-2-(2-chloroethyl)benzimidazole
CID 43667223
1-(2-bromo-4-fluorophenyl)-5-chloro-2-(2-chloroethyl)benzimidazole
CID 43667219
5-bromo-2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)benzimidazole
CID 43660511
1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 43660921
2-(chloromethyl)-5-fluoro-1-(2,3,5-trifluorophenyl)benzimidazole
CID 62811846
3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-carbonitrile
CID 104780013

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile?
The IUPAC name of 3-bromo-4-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile (CID 107791843) is 3-bromo-4-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile.
What is the SMILES notation for 3-bromo-4-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile?
The canonical SMILES for 3-bromo-4-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile is N#Cc1ccc(-n2c(CCl)nc3cc(F)ccc32)c(Br)c1.
What is the InChIKey of 3-bromo-4-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile?
The InChIKey is FFHLLXDQDUSCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClFN3/c16-11-5-9(8-19)1-3-13(11)21-14-4-2-10(18)6-12(14)20-15(21)7-17/h1-6H,7H2.
What are the key properties of 3-bromo-4-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile?
3-bromo-4-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile 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-bromo-4-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile is sourced from PubChem (CID 107791843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).