2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole

C11H9ClF3IN2 — CID 66081017

IUPAC2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1CC(F)(F)F
InChIInChI=1S/C11H9ClF3IN2/c1-6(12)10-17-8-4-7(16)2-3-9(8)18(10)5-11(13,14)15/h2-4,6H,5H2,1H3
InChIKeyYPHFQKITLKGPBB-UHFFFAOYSA-N
MW388.56 g/mol
LogP4.50
Rot. Bonds2

About 2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole

2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole (PubChem CID 66081017) has the molecular formula C11H9ClF3IN2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole
PubChem CID66081017
Molecular FormulaC11H9ClF3IN2
Molecular Weight388.56 g/mol
Exact Mass387.95
IUPAC Name2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1CC(F)(F)F
InChIInChI=1S/C11H9ClF3IN2/c1-6(12)10-17-8-4-7(16)2-3-9(8)18(10)5-11(13,14)15/h2-4,6H,5H2,1H3
InChIKeyYPHFQKITLKGPBB-UHFFFAOYSA-N
XLogP4.50
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 54.50
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'}

Analyze 2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole (CID 66081017) is 2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole is CC(Cl)c1nc2cc(I)ccc2n1CC(F)(F)F.
What is the InChIKey of 2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole?
The InChIKey is YPHFQKITLKGPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3IN2/c1-6(12)10-17-8-4-7(16)2-3-9(8)18(10)5-11(13,14)15/h2-4,6H,5H2,1H3.
What are the key properties of 2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole?
2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole has a molecular weight of 388.56 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole is sourced from PubChem (CID 66081017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).