6-fluoro-5-iodo-1-(1-methylsulfonylpropan-2-yl)benzimidazol-2-amine

C11H13FIN3O2S — CID 66101202

IUPAC6-fluoro-5-iodo-1-(1-methylsulfonylpropan-2-yl)benzimidazol-2-amine
SMILESCC(CS(C)(=O)=O)n1c(N)nc2cc(I)c(F)cc21
InChIInChI=1S/C11H13FIN3O2S/c1-6(5-19(2,17)18)16-10-3-7(12)8(13)4-9(10)15-11(16)14/h3-4,6H,5H2,1-2H3,(H2,14,15)
InChIKeyRQBOYEBBHIUHFF-UHFFFAOYSA-N
MW397.21 g/mol
LogP1.97
Rot. Bonds3

About 6-fluoro-5-iodo-1-(1-methylsulfonylpropan-2-yl)benzimidazol-2-amine

6-fluoro-5-iodo-1-(1-methylsulfonylpropan-2-yl)benzimidazol-2-amine (PubChem CID 66101202) has the molecular formula C11H13FIN3O2S and a molecular weight of 397.21 g/mol. Its IUPAC name is 6-fluoro-5-iodo-1-(1-methylsulfonylpropan-2-yl)benzimidazol-2-amine.

Molecular Properties

Compound Name6-fluoro-5-iodo-1-(1-methylsulfonylpropan-2-yl)benzimidazol-2-amine
PubChem CID66101202
Molecular FormulaC11H13FIN3O2S
Molecular Weight397.21 g/mol
Exact Mass396.98
IUPAC Name6-fluoro-5-iodo-1-(1-methylsulfonylpropan-2-yl)benzimidazol-2-amine
SMILESCC(CS(C)(=O)=O)n1c(N)nc2cc(I)c(F)cc21
InChIInChI=1S/C11H13FIN3O2S/c1-6(5-19(2,17)18)16-10-3-7(12)8(13)4-9(10)15-11(16)14/h3-4,6H,5H2,1-2H3,(H2,14,15)
InChIKeyRQBOYEBBHIUHFF-UHFFFAOYSA-N
XLogP1.97
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-5-iodo-1-(3-methylbutan-2-yl)benzimidazol-2-amine
CID 66102154
1-(3,3-dimethylbutan-2-yl)-6-fluoro-5-iodobenzimidazol-2-amine
CID 104829013
2-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)-N-methylpropanamide
CID 66102164
1-(1-methylsulfonylpropan-2-yl)benzimidazol-2-amine
CID 64643418
6-fluoro-5-iodo-1-(3-methylbutyl)benzimidazol-2-amine
CID 66102345
5-chloro-6-fluoro-1-(4-methylpentan-2-yl)benzimidazol-2-amine
CID 66076948
6-fluoro-5-iodo-1-(2-piperidin-1-ylpropyl)benzimidazol-2-amine
CID 66101974
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
CID 66095905
5-bromo-6-fluoro-1-(5-methylhexan-2-yl)benzimidazol-2-amine
CID 66086898
1-(1-ethylcyclobutyl)-6-fluoro-5-iodobenzimidazol-2-amine
CID 113488932
6-bromo-5-fluoro-1-hexan-2-ylbenzimidazol-2-amine
CID 116738290
5-chloro-1-(1-ethoxypropan-2-yl)-6-fluorobenzimidazol-2-amine
CID 66078137

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-iodo-1-(1-methylsulfonylpropan-2-yl)benzimidazol-2-amine?
The IUPAC name of 6-fluoro-5-iodo-1-(1-methylsulfonylpropan-2-yl)benzimidazol-2-amine (CID 66101202) is 6-fluoro-5-iodo-1-(1-methylsulfonylpropan-2-yl)benzimidazol-2-amine.
What is the SMILES notation for 6-fluoro-5-iodo-1-(1-methylsulfonylpropan-2-yl)benzimidazol-2-amine?
The canonical SMILES for 6-fluoro-5-iodo-1-(1-methylsulfonylpropan-2-yl)benzimidazol-2-amine is CC(CS(C)(=O)=O)n1c(N)nc2cc(I)c(F)cc21.
What is the InChIKey of 6-fluoro-5-iodo-1-(1-methylsulfonylpropan-2-yl)benzimidazol-2-amine?
The InChIKey is RQBOYEBBHIUHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FIN3O2S/c1-6(5-19(2,17)18)16-10-3-7(12)8(13)4-9(10)15-11(16)14/h3-4,6H,5H2,1-2H3,(H2,14,15).
What are the key properties of 6-fluoro-5-iodo-1-(1-methylsulfonylpropan-2-yl)benzimidazol-2-amine?
6-fluoro-5-iodo-1-(1-methylsulfonylpropan-2-yl)benzimidazol-2-amine has a molecular weight of 397.21 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-iodo-1-(1-methylsulfonylpropan-2-yl)benzimidazol-2-amine is sourced from PubChem (CID 66101202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).