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

C13H15ClFIN2O — CID 102699532

IUPAC2-(2-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole
SMILESCOC(C)Cn1c(CCCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C13H15ClFIN2O/c1-8(19-2)7-18-12-5-9(15)10(16)6-11(12)17-13(18)3-4-14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyWNSDUNYRNPJCKG-UHFFFAOYSA-N
MW396.63 g/mol
LogP3.60
Rot. Bonds5

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

2-(2-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole (PubChem CID 102699532) has the molecular formula C13H15ClFIN2O and a molecular weight of 396.63 g/mol. Its IUPAC name is 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole
PubChem CID102699532
Molecular FormulaC13H15ClFIN2O
Molecular Weight396.63 g/mol
Exact Mass395.99
IUPAC Name2-(2-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole
SMILESCOC(C)Cn1c(CCCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C13H15ClFIN2O/c1-8(19-2)7-18-12-5-9(15)10(16)6-11(12)17-13(18)3-4-14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyWNSDUNYRNPJCKG-UHFFFAOYSA-N
XLogP3.60
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.63
LogP ≤ 53.60
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)-1-(2,2-difluoroethyl)-6-fluoro-5-iodobenzimidazole
CID 113303885
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole
CID 102699500
2-(2-chloroethyl)-1-(2-methoxypropyl)-5-(trifluoromethyl)benzimidazole
CID 102699442
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
CID 66095904
2-(2-chloroethyl)-1-(1-cyclopentylethyl)-6-fluoro-5-iodobenzimidazole
CID 66093036
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-methylphenyl)benzimidazole
CID 66095889
2-[2-(2-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methylpropanamide
CID 66093641
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-iodophenyl)benzimidazole
CID 66093008
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-3-ylmethyl)benzimidazole
CID 66093448
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole
CID 103593965
2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 66095086
3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
CID 106037367

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole (CID 102699532) is 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole is COC(C)Cn1c(CCCl)nc2cc(I)c(F)cc21.
What is the InChIKey of 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole?
The InChIKey is WNSDUNYRNPJCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFIN2O/c1-8(19-2)7-18-12-5-9(15)10(16)6-11(12)17-13(18)3-4-14/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole?
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole has a molecular weight of 396.63 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole is sourced from PubChem (CID 102699532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).