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'}

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Related Compounds

2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole
CID 115521094
2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole
CID 66081035
2-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole
CID 66081269
2-(1-chloroethyl)-5-methyl-1-(2,2,3,3-tetrafluoropropyl)benzimidazole
CID 106294982
2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
CID 66080074
1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole
CID 66082034
5-bromo-2-(1-chloroethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole
CID 106294994
3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole
CID 106420145
2-[[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole
CID 106375416
4-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 66081673
2-(1-chloroethyl)-5-iodo-1-(5-methylhexan-2-yl)benzimidazole
CID 66081871
2-(1-chloroethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80723973

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).