2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole

C15H19ClFIN2O — CID 114943333

IUPAC2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole
SMILESCCOC(C)(C)Cn1c(C(C)Cl)nc2cc(I)c(F)cc21
InChIInChI=1S/C15H19ClFIN2O/c1-5-21-15(3,4)8-20-13-6-10(17)11(18)7-12(13)19-14(20)9(2)16/h6-7,9H,5,8H2,1-4H3
InChIKeyLEMAQTLKJKAODL-UHFFFAOYSA-N
MW424.69 g/mol
LogP4.89
Rot. Bonds5

About 2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole

2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole (PubChem CID 114943333) has the molecular formula C15H19ClFIN2O and a molecular weight of 424.69 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole
PubChem CID114943333
Molecular FormulaC15H19ClFIN2O
Molecular Weight424.69 g/mol
Exact Mass424.02
IUPAC Name2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole
SMILESCCOC(C)(C)Cn1c(C(C)Cl)nc2cc(I)c(F)cc21
InChIInChI=1S/C15H19ClFIN2O/c1-5-21-15(3,4)8-20-13-6-10(17)11(18)7-12(13)19-14(20)9(2)16/h6-7,9H,5,8H2,1-4H3
InChIKeyLEMAQTLKJKAODL-UHFFFAOYSA-N
XLogP4.89
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.69
LogP ≤ 54.89
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'}

Analyze 2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole
CID 103594085
3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278764
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole
CID 102699500
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
CID 66095905
5-chloro-1-(2-ethoxy-2-methylpropyl)-6-fluorobenzimidazol-2-amine
CID 114943244
5-[[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
CID 66093646
6-chloro-2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluorobenzimidazole
CID 114089620
2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole
CID 63597399
2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
CID 104763471
2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-fluoro-6-methoxybenzimidazole
CID 103463037
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-2-ylmethyl)benzimidazole
CID 66101591
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole
CID 66100016

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole (CID 114943333) is 2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole is CCOC(C)(C)Cn1c(C(C)Cl)nc2cc(I)c(F)cc21.
What is the InChIKey of 2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole?
The InChIKey is LEMAQTLKJKAODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFIN2O/c1-5-21-15(3,4)8-20-13-6-10(17)11(18)7-12(13)19-14(20)9(2)16/h6-7,9H,5,8H2,1-4H3.
What are the key properties of 2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole?
2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole has a molecular weight of 424.69 g/mol, XLogP of 4.89, 5 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-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole is sourced from PubChem (CID 114943333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).