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

C16H11ClFN3 — CID 104719293

IUPAC2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
SMILESCC(Cl)c1nc2c(C#N)cccc2n1-c1ccccc1F
InChIInChI=1S/C16H11ClFN3/c1-10(17)16-20-15-11(9-19)5-4-8-14(15)21(16)13-7-3-2-6-12(13)18/h2-8,10H,1H3
InChIKeyPJLJJMOARAZXNA-UHFFFAOYSA-N
MW299.74 g/mol
LogP4.34
Rot. Bonds2

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

2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile (PubChem CID 104719293) has the molecular formula C16H11ClFN3 and a molecular weight of 299.74 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
PubChem CID104719293
Molecular FormulaC16H11ClFN3
Molecular Weight299.74 g/mol
Exact Mass299.06
IUPAC Name2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
SMILESCC(Cl)c1nc2c(C#N)cccc2n1-c1ccccc1F
InChIInChI=1S/C16H11ClFN3/c1-10(17)16-20-15-11(9-19)5-4-8-14(15)21(16)13-7-3-2-6-12(13)18/h2-8,10H,1H3
InChIKeyPJLJJMOARAZXNA-UHFFFAOYSA-N
XLogP4.34
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile (CID 104719293) is 2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile is CC(Cl)c1nc2c(C#N)cccc2n1-c1ccccc1F.
What is the InChIKey of 2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile?
The InChIKey is PJLJJMOARAZXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3/c1-10(17)16-20-15-11(9-19)5-4-8-14(15)21(16)13-7-3-2-6-12(13)18/h2-8,10H,1H3.
What are the key properties of 2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile?
2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile has a molecular weight of 299.74 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).