2-(2-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile

C16H11ClFN3 — CID 104719292

IUPAC2-(2-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCCl)n2-c1ccccc1F
InChIInChI=1S/C16H11ClFN3/c17-9-8-15-20-16-11(10-19)4-3-7-14(16)21(15)13-6-2-1-5-12(13)18/h1-7H,8-9H2
InChIKeySRWXOPACZMWCNH-UHFFFAOYSA-N
MW299.74 g/mol
LogP3.82
Rot. Bonds3

About 2-(2-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile

2-(2-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile (PubChem CID 104719292) has the molecular formula C16H11ClFN3 and a molecular weight of 299.74 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
PubChem CID104719292
Molecular FormulaC16H11ClFN3
Molecular Weight299.74 g/mol
Exact Mass299.06
IUPAC Name2-(2-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCCl)n2-c1ccccc1F
InChIInChI=1S/C16H11ClFN3/c17-9-8-15-20-16-11(10-19)4-3-7-14(16)21(15)13-6-2-1-5-12(13)18/h1-7H,8-9H2
InChIKeySRWXOPACZMWCNH-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
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-(2-chloroethyl)-1-(2,3-difluorophenyl)-4-fluorobenzimidazole
CID 61075587
2-(2-chloroethyl)-1-(2-fluorophenyl)benzimidazole
CID 43666914
2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
CID 104719293
4-chloro-2-(2-chloroethyl)-1-(2,3-difluorophenyl)benzimidazole
CID 104837746
2-(2-chloroethyl)-1-(4-chloro-2-fluorophenyl)-4-fluorobenzimidazole
CID 63544886
2-(2-chloroethyl)-1-(2,4-difluorophenyl)-4-fluorobenzimidazole
CID 60789245
1-(2-bromo-6-fluorophenyl)-2-(chloromethyl)benzimidazole-4-carbonitrile
CID 107601645
2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile
CID 113445072
2-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-6-fluorobenzonitrile
CID 60789752
2-(chloromethyl)-1-(2,5-dichlorophenyl)benzimidazole-4-carbonitrile
CID 104719274
2-(2-chloroethyl)-1-(2-chloro-4-fluorophenyl)-4-fluorobenzimidazole
CID 60789995
4-chloro-2-(2-chloroethyl)-1-(4-chloro-2-fluorophenyl)benzimidazole
CID 104837807

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile (CID 104719292) is 2-(2-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile is N#Cc1cccc2c1nc(CCCl)n2-c1ccccc1F.
What is the InChIKey of 2-(2-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile?
The InChIKey is SRWXOPACZMWCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3/c17-9-8-15-20-16-11(10-19)4-3-7-14(16)21(15)13-6-2-1-5-12(13)18/h1-7H,8-9H2.
What are the key properties of 2-(2-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile?
2-(2-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile has a molecular weight of 299.74 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).