2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole

C15H13ClFIN2S — CID 66100016

IUPAC2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole
SMILESCC(Cl)c1nc2cc(I)c(F)cc2n1CCc1cccs1
InChIInChI=1S/C15H13ClFIN2S/c1-9(16)15-19-13-8-12(18)11(17)7-14(13)20(15)5-4-10-3-2-6-21-10/h2-3,6-9H,4-5H2,1H3
InChIKeyNLGHQTUSMWXBOY-UHFFFAOYSA-N
MW434.71 g/mol
LogP5.38
Rot. Bonds4

About 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole

2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole (PubChem CID 66100016) has the molecular formula C15H13ClFIN2S and a molecular weight of 434.71 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole
PubChem CID66100016
Molecular FormulaC15H13ClFIN2S
Molecular Weight434.71 g/mol
Exact Mass433.95
IUPAC Name2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole
SMILESCC(Cl)c1nc2cc(I)c(F)cc2n1CCc1cccs1
InChIInChI=1S/C15H13ClFIN2S/c1-9(16)15-19-13-8-12(18)11(17)7-14(13)20(15)5-4-10-3-2-6-21-10/h2-3,6-9H,4-5H2,1H3
InChIKeyNLGHQTUSMWXBOY-UHFFFAOYSA-N
XLogP5.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 55.38
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole (CID 66100016) is 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole is CC(Cl)c1nc2cc(I)c(F)cc2n1CCc1cccs1.
What is the InChIKey of 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole?
The InChIKey is NLGHQTUSMWXBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFIN2S/c1-9(16)15-19-13-8-12(18)11(17)7-14(13)20(15)5-4-10-3-2-6-21-10/h2-3,6-9H,4-5H2,1H3.
What are the key properties of 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole?
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole has a molecular weight of 434.71 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole is sourced from PubChem (CID 66100016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).