2-(2-chloroethyl)-5-iodo-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole

C13H11ClF3IN2 — CID 106216879

IUPAC2-(2-chloroethyl)-5-iodo-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole
SMILESFC(F)(F)C1(n2c(CCCl)nc3cc(I)ccc32)CC1
InChIInChI=1S/C13H11ClF3IN2/c14-6-3-11-19-9-7-8(18)1-2-10(9)20(11)12(4-5-12)13(15,16)17/h1-2,7H,3-6H2
InChIKeyQNYFJHBYRJFBDU-UHFFFAOYSA-N
MW414.60 g/mol
LogP4.47
Rot. Bonds3

About 2-(2-chloroethyl)-5-iodo-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole

2-(2-chloroethyl)-5-iodo-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole (PubChem CID 106216879) has the molecular formula C13H11ClF3IN2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-iodo-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-iodo-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole
PubChem CID106216879
Molecular FormulaC13H11ClF3IN2
Molecular Weight414.60 g/mol
Exact Mass413.96
IUPAC Name2-(2-chloroethyl)-5-iodo-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole
SMILESFC(F)(F)C1(n2c(CCCl)nc3cc(I)ccc32)CC1
InChIInChI=1S/C13H11ClF3IN2/c14-6-3-11-19-9-7-8(18)1-2-10(9)20(11)12(4-5-12)13(15,16)17/h1-2,7H,3-6H2
InChIKeyQNYFJHBYRJFBDU-UHFFFAOYSA-N
XLogP4.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 54.47
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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Related Compounds

4-chloro-2-(2-chloroethyl)-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole
CID 106216958
2-(2-chloroethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-b]pyridine
CID 106216975
2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole
CID 114101205
6-chloro-2-(chloromethyl)-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole
CID 106216922
5-bromo-2-(chloromethyl)-6-fluoro-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole
CID 106216982
2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole
CID 66081859
2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole
CID 66080253
2-ethyl-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole-5-carboxylic acid
CID 106217017
2-(2-chloroethyl)-5-iodo-1-(2-methylsulfanylethyl)benzimidazole
CID 66081873
2-(2-chloroethyl)-5-iodo-1-(3-methylcyclobutyl)benzimidazole
CID 113467350
2-(2-chloroethyl)-1-(1-ethylcyclobutyl)-5-fluorobenzimidazole
CID 113488945
2-(2-chloroethyl)-5-fluoro-1-(1-methylcyclobutyl)benzimidazole
CID 113485698

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-iodo-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-5-iodo-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole (CID 106216879) is 2-(2-chloroethyl)-5-iodo-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-iodo-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-5-iodo-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole is FC(F)(F)C1(n2c(CCCl)nc3cc(I)ccc32)CC1.
What is the InChIKey of 2-(2-chloroethyl)-5-iodo-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole?
The InChIKey is QNYFJHBYRJFBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3IN2/c14-6-3-11-19-9-7-8(18)1-2-10(9)20(11)12(4-5-12)13(15,16)17/h1-2,7H,3-6H2.
What are the key properties of 2-(2-chloroethyl)-5-iodo-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole?
2-(2-chloroethyl)-5-iodo-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole has a molecular weight of 414.60 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-iodo-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole is sourced from PubChem (CID 106216879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).