2-(1-chloroethyl)-5-iodo-1-(5-methylhexan-2-yl)benzimidazole

C16H22ClIN2 — CID 66081871

IUPAC2-(1-chloroethyl)-5-iodo-1-(5-methylhexan-2-yl)benzimidazole
SMILESCC(C)CCC(C)n1c(C(C)Cl)nc2cc(I)ccc21
InChIInChI=1S/C16H22ClIN2/c1-10(2)5-6-11(3)20-15-8-7-13(18)9-14(15)19-16(20)12(4)17/h7-12H,5-6H2,1-4H3
InChIKeyAONOJTRLVMJPPQ-UHFFFAOYSA-N
MW404.72 g/mol
LogP5.94
Rot. Bonds5

About 2-(1-chloroethyl)-5-iodo-1-(5-methylhexan-2-yl)benzimidazole

2-(1-chloroethyl)-5-iodo-1-(5-methylhexan-2-yl)benzimidazole (PubChem CID 66081871) has the molecular formula C16H22ClIN2 and a molecular weight of 404.72 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-iodo-1-(5-methylhexan-2-yl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-iodo-1-(5-methylhexan-2-yl)benzimidazole
PubChem CID66081871
Molecular FormulaC16H22ClIN2
Molecular Weight404.72 g/mol
Exact Mass404.05
IUPAC Name2-(1-chloroethyl)-5-iodo-1-(5-methylhexan-2-yl)benzimidazole
SMILESCC(C)CCC(C)n1c(C(C)Cl)nc2cc(I)ccc21
InChIInChI=1S/C16H22ClIN2/c1-10(2)5-6-11(3)20-15-8-7-13(18)9-14(15)19-16(20)12(4)17/h7-12H,5-6H2,1-4H3
InChIKeyAONOJTRLVMJPPQ-UHFFFAOYSA-N
XLogP5.94
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.72
LogP ≤ 55.94
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)-1-(dicyclopropylmethyl)-5-iodobenzimidazole
CID 66081644
2-(2-chloroethyl)-5-iodo-1-(6-methylheptan-2-yl)benzimidazole
CID 66082234
2-[1-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 66082268
2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole
CID 66081017
5-iodo-1-pentan-2-ylbenzimidazol-2-amine
CID 66081380
4-chloro-2-(1-chloroethyl)-1-(5-methylhexan-2-yl)benzimidazole
CID 104838172
2-(chloromethyl)-5-iodo-1-(4-methoxybutan-2-yl)benzimidazole
CID 66082460
3-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66081844
1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole
CID 66082217
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)-1-(2-chlorophenyl)-5-iodobenzimidazole
CID 66081230

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-iodo-1-(5-methylhexan-2-yl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-iodo-1-(5-methylhexan-2-yl)benzimidazole (CID 66081871) is 2-(1-chloroethyl)-5-iodo-1-(5-methylhexan-2-yl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-iodo-1-(5-methylhexan-2-yl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-iodo-1-(5-methylhexan-2-yl)benzimidazole is CC(C)CCC(C)n1c(C(C)Cl)nc2cc(I)ccc21.
What is the InChIKey of 2-(1-chloroethyl)-5-iodo-1-(5-methylhexan-2-yl)benzimidazole?
The InChIKey is AONOJTRLVMJPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClIN2/c1-10(2)5-6-11(3)20-15-8-7-13(18)9-14(15)19-16(20)12(4)17/h7-12H,5-6H2,1-4H3.
What are the key properties of 2-(1-chloroethyl)-5-iodo-1-(5-methylhexan-2-yl)benzimidazole?
2-(1-chloroethyl)-5-iodo-1-(5-methylhexan-2-yl)benzimidazole has a molecular weight of 404.72 g/mol, XLogP of 5.94, 5 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-(5-methylhexan-2-yl)benzimidazole is sourced from PubChem (CID 66081871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).