2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole

C13H13ClF3IN2O — CID 66081859

IUPAC2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole
SMILESFC(F)(F)COCCn1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C13H13ClF3IN2O/c14-4-3-12-19-10-7-9(18)1-2-11(10)20(12)5-6-21-8-13(15,16)17/h1-2,7H,3-6,8H2
InChIKeyQFNYZIMINKMTSQ-UHFFFAOYSA-N
MW432.61 g/mol
LogP4.00
Rot. Bonds6

About 2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole

2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole (PubChem CID 66081859) has the molecular formula C13H13ClF3IN2O and a molecular weight of 432.61 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole
PubChem CID66081859
Molecular FormulaC13H13ClF3IN2O
Molecular Weight432.61 g/mol
Exact Mass431.97
IUPAC Name2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole
SMILESFC(F)(F)COCCn1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C13H13ClF3IN2O/c14-4-3-12-19-10-7-9(18)1-2-11(10)20(12)5-6-21-8-13(15,16)17/h1-2,7H,3-6,8H2
InChIKeyQFNYZIMINKMTSQ-UHFFFAOYSA-N
XLogP4.00
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole
CID 66082050
2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate
CID 83204067
2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide
CID 106240650
2-(chloromethyl)-5-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole
CID 63828636
2-(2-chloroethyl)-5-iodo-1-(2-methylsulfanylethyl)benzimidazole
CID 66081873
2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole
CID 66080253
2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
CID 66080868
4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66080468
2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole
CID 82943666
2-(2-chloroethyl)-5-iodo-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole
CID 106216879
2-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole
CID 115502173
ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate
CID 66082455

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole (CID 66081859) is 2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole is FC(F)(F)COCCn1c(CCCl)nc2cc(I)ccc21.
What is the InChIKey of 2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole?
The InChIKey is QFNYZIMINKMTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3IN2O/c14-4-3-12-19-10-7-9(18)1-2-11(10)20(12)5-6-21-8-13(15,16)17/h1-2,7H,3-6,8H2.
What are the key properties of 2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole?
2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole has a molecular weight of 432.61 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole is sourced from PubChem (CID 66081859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).