2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile

C16H11ClFN3 — CID 104715292

IUPAC2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(CCl)n(Cc3ccc(F)cc3)c2c1
InChIInChI=1S/C16H11ClFN3/c17-8-16-20-14-6-3-12(9-19)7-15(14)21(16)10-11-1-4-13(18)5-2-11/h1-7H,8,10H2
InChIKeyIPKYYJMFGXYHBW-UHFFFAOYSA-N
MW299.74 g/mol
LogP3.83
Rot. Bonds3

About 2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile

2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile (PubChem CID 104715292) has the molecular formula C16H11ClFN3 and a molecular weight of 299.74 g/mol. Its IUPAC name is 2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile
PubChem CID104715292
Molecular FormulaC16H11ClFN3
Molecular Weight299.74 g/mol
Exact Mass299.06
IUPAC Name2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(CCl)n(Cc3ccc(F)cc3)c2c1
InChIInChI=1S/C16H11ClFN3/c17-8-16-20-14-6-3-12(9-19)7-15(14)21(16)10-11-1-4-13(18)5-2-11/h1-7H,8,10H2
InChIKeyIPKYYJMFGXYHBW-UHFFFAOYSA-N
XLogP3.83
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 53.83
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

2-amino-3-[(3,4-difluorophenyl)methyl]benzimidazole-5-carbonitrile
CID 104714940
4-[[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile
CID 82149266
2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile
CID 113444574
2-(chloromethyl)-1-[(3-chlorophenyl)methyl]-6-fluorobenzimidazole
CID 62533960
4-[(5,6-dichloro-2-ethylbenzimidazol-1-yl)methyl]benzonitrile
CID 39158119
2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715267
N-[2-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]ethyl]acetamide
CID 104715458
2-(chloromethyl)-5-fluoro-1-(pyridin-4-ylmethyl)benzimidazole
CID 43660334
2-[(4-fluorophenyl)methyl]-1-methylbenzimidazole-5-carbonitrile
CID 65035576
2-(chloromethyl)-3-(thiolan-3-ylmethyl)benzimidazole-5-carbonitrile
CID 107297311
2-(chloromethyl)-3-[2-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carbonitrile
CID 104715767
2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile
CID 104715486

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile (CID 104715292) is 2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile is N#Cc1ccc2nc(CCl)n(Cc3ccc(F)cc3)c2c1.
What is the InChIKey of 2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile?
The InChIKey is IPKYYJMFGXYHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3/c17-8-16-20-14-6-3-12(9-19)7-15(14)21(16)10-11-1-4-13(18)5-2-11/h1-7H,8,10H2.
What are the key properties of 2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile?
2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile has a molecular weight of 299.74 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).