2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-5-fluorobenzonitrile

C15H8ClFIN3 — CID 82684234

IUPAC2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1-n1c(CCl)nc2cc(I)ccc21
InChIInChI=1S/C15H8ClFIN3/c16-7-15-20-12-6-11(18)2-4-14(12)21(15)13-3-1-10(17)5-9(13)8-19/h1-6H,7H2
InChIKeyWDGOVSWCYAOTIO-UHFFFAOYSA-N
MW411.61 g/mol
LogP4.38
Rot. Bonds2

About 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-5-fluorobenzonitrile

2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-5-fluorobenzonitrile (PubChem CID 82684234) has the molecular formula C15H8ClFIN3 and a molecular weight of 411.61 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-5-fluorobenzonitrile
PubChem CID82684234
Molecular FormulaC15H8ClFIN3
Molecular Weight411.61 g/mol
Exact Mass410.94
IUPAC Name2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1-n1c(CCl)nc2cc(I)ccc21
InChIInChI=1S/C15H8ClFIN3/c16-7-15-20-12-6-11(18)2-4-14(12)21(15)13-3-1-10(17)5-9(13)8-19/h1-6H,7H2
InChIKeyWDGOVSWCYAOTIO-UHFFFAOYSA-N
XLogP4.38
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.61
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile
CID 107791843
2-(2-chloroethyl)-1-(2,5-difluorophenyl)-5-iodobenzimidazole
CID 66079847
2-(chloromethyl)-5-fluoro-1-(4-fluoro-2-methylphenyl)benzimidazole
CID 43660513
2-(chloromethyl)-5-fluoro-1-(3-iodophenyl)benzimidazole
CID 43660474
2-(chloromethyl)-5-fluoro-1-(2,3,5-trifluorophenyl)benzimidazole
CID 62811846
1-(4-bromo-2-chlorophenyl)-2-(chloromethyl)-5-fluorobenzimidazole
CID 43661001
1-(2-bromo-4-chlorophenyl)-2-(chloromethyl)-5-iodobenzimidazole
CID 81274666
2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]benzonitrile
CID 43660555
2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile
CID 116738695
2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-5-fluorobenzonitrile
CID 82683636
2-(chloromethyl)-1-(5-chloro-2-methylphenyl)-5-iodobenzimidazole
CID 66081223
2-(2-chloroethyl)-1-(4-chloro-2-fluorophenyl)-5-iodobenzimidazole
CID 66082431

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-5-fluorobenzonitrile?
The IUPAC name of 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-5-fluorobenzonitrile (CID 82684234) is 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1-n1c(CCl)nc2cc(I)ccc21.
What is the InChIKey of 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-5-fluorobenzonitrile?
The InChIKey is WDGOVSWCYAOTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFIN3/c16-7-15-20-12-6-11(18)2-4-14(12)21(15)13-3-1-10(17)5-9(13)8-19/h1-6H,7H2.
What are the key properties of 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-5-fluorobenzonitrile?
2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-5-fluorobenzonitrile has a molecular weight of 411.61 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 82684234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).