[2,2,2-trifluoro-1-(4-fluoro-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite

C8H12F4INO3S — CID 90048075

IUPAC[2,2,2-trifluoro-1-(4-fluoro-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite
SMILESCS(=O)(=O)N1CCC(F)(C(OI)C(F)(F)F)CC1
InChIInChI=1S/C8H12F4INO3S/c1-18(15,16)14-4-2-7(9,3-5-14)6(17-13)8(10,11)12/h6H,2-5H2,1H3
InChIKeyVILCYJDSVMVQJB-UHFFFAOYSA-N
MW405.15 g/mol
LogP2.05
Rot. Bonds3

About [2,2,2-trifluoro-1-(4-fluoro-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite

[2,2,2-trifluoro-1-(4-fluoro-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite (PubChem CID 90048075) has the molecular formula C8H12F4INO3S and a molecular weight of 405.15 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-(4-fluoro-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-(4-fluoro-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite
PubChem CID90048075
Molecular FormulaC8H12F4INO3S
Molecular Weight405.15 g/mol
Exact Mass404.95
IUPAC Name[2,2,2-trifluoro-1-(4-fluoro-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite
SMILESCS(=O)(=O)N1CCC(F)(C(OI)C(F)(F)F)CC1
InChIInChI=1S/C8H12F4INO3S/c1-18(15,16)14-4-2-7(9,3-5-14)6(17-13)8(10,11)12/h6H,2-5H2,1H3
InChIKeyVILCYJDSVMVQJB-UHFFFAOYSA-N
XLogP2.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.15
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-(4-fluoro-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite?
The IUPAC name of [2,2,2-trifluoro-1-(4-fluoro-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite (CID 90048075) is [2,2,2-trifluoro-1-(4-fluoro-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite.
What is the SMILES notation for [2,2,2-trifluoro-1-(4-fluoro-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite?
The canonical SMILES for [2,2,2-trifluoro-1-(4-fluoro-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite is CS(=O)(=O)N1CCC(F)(C(OI)C(F)(F)F)CC1.
What is the InChIKey of [2,2,2-trifluoro-1-(4-fluoro-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite?
The InChIKey is VILCYJDSVMVQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F4INO3S/c1-18(15,16)14-4-2-7(9,3-5-14)6(17-13)8(10,11)12/h6H,2-5H2,1H3.
What are the key properties of [2,2,2-trifluoro-1-(4-fluoro-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite?
[2,2,2-trifluoro-1-(4-fluoro-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite has a molecular weight of 405.15 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-(4-fluoro-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite is sourced from PubChem (CID 90048075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).