2-(1-chloroethyl)-1-(3-fluorophenyl)-5-iodobenzimidazole

C15H11ClFIN2 — CID 66081816

IUPAC2-(1-chloroethyl)-1-(3-fluorophenyl)-5-iodobenzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1-c1cccc(F)c1
InChIInChI=1S/C15H11ClFIN2/c1-9(16)15-19-13-8-11(18)5-6-14(13)20(15)12-4-2-3-10(17)7-12/h2-9H,1H3
InChIKeyZKSOTLQRMMEDMU-UHFFFAOYSA-N
MW400.62 g/mol
LogP5.07
Rot. Bonds2

About 2-(1-chloroethyl)-1-(3-fluorophenyl)-5-iodobenzimidazole

2-(1-chloroethyl)-1-(3-fluorophenyl)-5-iodobenzimidazole (PubChem CID 66081816) has the molecular formula C15H11ClFIN2 and a molecular weight of 400.62 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(3-fluorophenyl)-5-iodobenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(3-fluorophenyl)-5-iodobenzimidazole
PubChem CID66081816
Molecular FormulaC15H11ClFIN2
Molecular Weight400.62 g/mol
Exact Mass399.96
IUPAC Name2-(1-chloroethyl)-1-(3-fluorophenyl)-5-iodobenzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1-c1cccc(F)c1
InChIInChI=1S/C15H11ClFIN2/c1-9(16)15-19-13-8-11(18)5-6-14(13)20(15)12-4-2-3-10(17)7-12/h2-9H,1H3
InChIKeyZKSOTLQRMMEDMU-UHFFFAOYSA-N
XLogP5.07
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.62
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(3-fluorophenyl)-5-iodobenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(3-fluorophenyl)-5-iodobenzimidazole (CID 66081816) is 2-(1-chloroethyl)-1-(3-fluorophenyl)-5-iodobenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(3-fluorophenyl)-5-iodobenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(3-fluorophenyl)-5-iodobenzimidazole is CC(Cl)c1nc2cc(I)ccc2n1-c1cccc(F)c1.
What is the InChIKey of 2-(1-chloroethyl)-1-(3-fluorophenyl)-5-iodobenzimidazole?
The InChIKey is ZKSOTLQRMMEDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFIN2/c1-9(16)15-19-13-8-11(18)5-6-14(13)20(15)12-4-2-3-10(17)7-12/h2-9H,1H3.
What are the key properties of 2-(1-chloroethyl)-1-(3-fluorophenyl)-5-iodobenzimidazole?
2-(1-chloroethyl)-1-(3-fluorophenyl)-5-iodobenzimidazole has a molecular weight of 400.62 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(3-fluorophenyl)-5-iodobenzimidazole is sourced from PubChem (CID 66081816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).