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

C9H15F3INO3S — CID 90048053

IUPAC[2,2,2-trifluoro-1-(4-methyl-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite
SMILESCC1(C(OI)C(F)(F)F)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H15F3INO3S/c1-8(7(17-13)9(10,11)12)3-5-14(6-4-8)18(2,15)16/h7H,3-6H2,1-2H3
InChIKeyDALCFULGDHKZCX-UHFFFAOYSA-N
MW401.19 g/mol
LogP2.35
Rot. Bonds3

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

[2,2,2-trifluoro-1-(4-methyl-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite (PubChem CID 90048053) has the molecular formula C9H15F3INO3S and a molecular weight of 401.19 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-(4-methyl-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-(4-methyl-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite
PubChem CID90048053
Molecular FormulaC9H15F3INO3S
Molecular Weight401.19 g/mol
Exact Mass400.98
IUPAC Name[2,2,2-trifluoro-1-(4-methyl-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite
SMILESCC1(C(OI)C(F)(F)F)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H15F3INO3S/c1-8(7(17-13)9(10,11)12)3-5-14(6-4-8)18(2,15)16/h7H,3-6H2,1-2H3
InChIKeyDALCFULGDHKZCX-UHFFFAOYSA-N
XLogP2.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.19
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Fluoro-1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)piperidine
CID 58450198
4-Methyl-1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)piperidine
CID 58450234
1-Methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)piperidine
CID 58450253
1-Methanesulfonyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-piperidine
CID 67402269
4-Fluoro-1-methanesulfonyl-4-(2,2,2-trifluoro-1-hydroxy-ethyl)piperidine
CID 67402461
2,2,2-Trifluoro-1-(4-methyl-1-methylsulfonylpiperidin-4-yl)ethanol
CID 70886776
[2,2,2-Trifluoro-1-(4-fluoro-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite
CID 90048075
[2,2,2-Trifluoro-1-(1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite
CID 90048100
1-[1-(Difluoromethylsulfonyl)piperidin-4-yl]ethanol
CID 103834568

Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-(4-methyl-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite?
The IUPAC name of [2,2,2-trifluoro-1-(4-methyl-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite (CID 90048053) is [2,2,2-trifluoro-1-(4-methyl-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite.
What is the SMILES notation for [2,2,2-trifluoro-1-(4-methyl-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite?
The canonical SMILES for [2,2,2-trifluoro-1-(4-methyl-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite is CC1(C(OI)C(F)(F)F)CCN(S(C)(=O)=O)CC1.
What is the InChIKey of [2,2,2-trifluoro-1-(4-methyl-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite?
The InChIKey is DALCFULGDHKZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3INO3S/c1-8(7(17-13)9(10,11)12)3-5-14(6-4-8)18(2,15)16/h7H,3-6H2,1-2H3.
What are the key properties of [2,2,2-trifluoro-1-(4-methyl-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite?
[2,2,2-trifluoro-1-(4-methyl-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite has a molecular weight of 401.19 g/mol, XLogP of 2.35, 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-methyl-1-methylsulfonylpiperidin-4-yl)ethyl] hypoiodite is sourced from PubChem (CID 90048053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).