1-(2,2-difluoroethyl)-2-methylsulfonylimidazole

C6H8F2N2O2S — CID 66727724

IUPAC1-(2,2-difluoroethyl)-2-methylsulfonylimidazole
SMILESCS(=O)(=O)c1nccn1CC(F)F
InChIInChI=1S/C6H8F2N2O2S/c1-13(11,12)6-9-2-3-10(6)4-5(7)8/h2-3,5H,4H2,1H3
InChIKeyCNKBUQQMABBBDL-UHFFFAOYSA-N
MW210.20 g/mol
LogP0.55
Rot. Bonds3

About 1-(2,2-difluoroethyl)-2-methylsulfonylimidazole

1-(2,2-difluoroethyl)-2-methylsulfonylimidazole (PubChem CID 66727724) has the molecular formula C6H8F2N2O2S and a molecular weight of 210.20 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-2-methylsulfonylimidazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-2-methylsulfonylimidazole
PubChem CID66727724
Molecular FormulaC6H8F2N2O2S
Molecular Weight210.20 g/mol
Exact Mass210.03
IUPAC Name1-(2,2-difluoroethyl)-2-methylsulfonylimidazole
SMILESCS(=O)(=O)c1nccn1CC(F)F
InChIInChI=1S/C6H8F2N2O2S/c1-13(11,12)6-9-2-3-10(6)4-5(7)8/h2-3,5H,4H2,1H3
InChIKeyCNKBUQQMABBBDL-UHFFFAOYSA-N
XLogP0.55
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-2-methylsulfonylimidazole?
The IUPAC name of 1-(2,2-difluoroethyl)-2-methylsulfonylimidazole (CID 66727724) is 1-(2,2-difluoroethyl)-2-methylsulfonylimidazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-2-methylsulfonylimidazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-2-methylsulfonylimidazole is CS(=O)(=O)c1nccn1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-2-methylsulfonylimidazole?
The InChIKey is CNKBUQQMABBBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2N2O2S/c1-13(11,12)6-9-2-3-10(6)4-5(7)8/h2-3,5H,4H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-2-methylsulfonylimidazole?
1-(2,2-difluoroethyl)-2-methylsulfonylimidazole has a molecular weight of 210.20 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-2-methylsulfonylimidazole is sourced from PubChem (CID 66727724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).