2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole

C13H15ClFIN2O — CID 102699500

IUPAC2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole
SMILESCOC(C)Cn1c(C(C)Cl)nc2cc(I)c(F)cc21
InChIInChI=1S/C13H15ClFIN2O/c1-7(19-3)6-18-12-4-9(15)10(16)5-11(12)17-13(18)8(2)14/h4-5,7-8H,6H2,1-3H3
InChIKeyVOQXOKCLCBGVKC-UHFFFAOYSA-N
MW396.63 g/mol
LogP4.11
Rot. Bonds4

About 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole

2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole (PubChem CID 102699500) has the molecular formula C13H15ClFIN2O and a molecular weight of 396.63 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole
PubChem CID102699500
Molecular FormulaC13H15ClFIN2O
Molecular Weight396.63 g/mol
Exact Mass395.99
IUPAC Name2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole
SMILESCOC(C)Cn1c(C(C)Cl)nc2cc(I)c(F)cc21
InChIInChI=1S/C13H15ClFIN2O/c1-7(19-3)6-18-12-4-9(15)10(16)5-11(12)17-13(18)8(2)14/h4-5,7-8H,6H2,1-3H3
InChIKeyVOQXOKCLCBGVKC-UHFFFAOYSA-N
XLogP4.11
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.63
LogP ≤ 54.11
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'}

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Related Compounds

2-(2-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole
CID 102699532
2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole
CID 114943333
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
CID 66095905
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole
CID 66100016
3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278764
5-[[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
CID 66093646
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-2-ylmethyl)benzimidazole
CID 66101591
2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile
CID 102699466
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole
CID 83142345
2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole
CID 112752136
2-(1-chloroethyl)-5-fluoro-1-(3-methoxy-2-methylpropyl)-6-methylbenzimidazole
CID 103593627
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxycyclopentyl)benzimidazole
CID 66094060

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole (CID 102699500) is 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole is COC(C)Cn1c(C(C)Cl)nc2cc(I)c(F)cc21.
What is the InChIKey of 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole?
The InChIKey is VOQXOKCLCBGVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFIN2O/c1-7(19-3)6-18-12-4-9(15)10(16)5-11(12)17-13(18)8(2)14/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole?
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole has a molecular weight of 396.63 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole is sourced from PubChem (CID 102699500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).