(3,3,4-trifluoro-1-iodooxy-4-piperidin-1-ylbutan-2-yl) hypoiodite

C9H14F3I2NO2 — CID 130427382

IUPAC(3,3,4-trifluoro-1-iodooxy-4-piperidin-1-ylbutan-2-yl) hypoiodite
SMILESFC(N1CCCCC1)C(F)(F)C(COI)OI
InChIInChI=1S/C9H14F3I2NO2/c10-8(15-4-2-1-3-5-15)9(11,12)7(17-14)6-16-13/h7-8H,1-6H2
InChIKeyNMTDBRIFVVPFGN-UHFFFAOYSA-N
MW479.02 g/mol
LogP3.51
Rot. Bonds6

About (3,3,4-trifluoro-1-iodooxy-4-piperidin-1-ylbutan-2-yl) hypoiodite

(3,3,4-trifluoro-1-iodooxy-4-piperidin-1-ylbutan-2-yl) hypoiodite (PubChem CID 130427382) has the molecular formula C9H14F3I2NO2 and a molecular weight of 479.02 g/mol. Its IUPAC name is (3,3,4-trifluoro-1-iodooxy-4-piperidin-1-ylbutan-2-yl) hypoiodite.

Molecular Properties

Compound Name(3,3,4-trifluoro-1-iodooxy-4-piperidin-1-ylbutan-2-yl) hypoiodite
PubChem CID130427382
Molecular FormulaC9H14F3I2NO2
Molecular Weight479.02 g/mol
Exact Mass478.91
IUPAC Name(3,3,4-trifluoro-1-iodooxy-4-piperidin-1-ylbutan-2-yl) hypoiodite
SMILESFC(N1CCCCC1)C(F)(F)C(COI)OI
InChIInChI=1S/C9H14F3I2NO2/c10-8(15-4-2-1-3-5-15)9(11,12)7(17-14)6-16-13/h7-8H,1-6H2
InChIKeyNMTDBRIFVVPFGN-UHFFFAOYSA-N
XLogP3.51
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.02
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2,2-trifluoro-3,3-dimethylbutyl)piperidine
CID 134535648
1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine
CID 130418410
1-(1-fluoropropyl)piperidine
CID 68907718
fluoroform;1-propan-2-ylpyrrolidine
CID 169177583
1-fluoro-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine
CID 137474645
methoxymethane;1-propan-2-ylpiperidine
CID 153352735
methoxymethane;1-propan-2-ylazepane
CID 178173420
ethane;1-(1-fluoroethyl)piperidine
CID 162429283
2,2-difluoroethyl piperidine-1-carboxylate
CID 91056424
1-propan-2-ylpiperidine;hydrobromide
CID 44887258
1-(1,2,2-trifluoroethyl)pyrrolidine
CID 69400979
ethane;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 177140338

Frequently Asked Questions

What is the IUPAC name of (3,3,4-trifluoro-1-iodooxy-4-piperidin-1-ylbutan-2-yl) hypoiodite?
The IUPAC name of (3,3,4-trifluoro-1-iodooxy-4-piperidin-1-ylbutan-2-yl) hypoiodite (CID 130427382) is (3,3,4-trifluoro-1-iodooxy-4-piperidin-1-ylbutan-2-yl) hypoiodite.
What is the SMILES notation for (3,3,4-trifluoro-1-iodooxy-4-piperidin-1-ylbutan-2-yl) hypoiodite?
The canonical SMILES for (3,3,4-trifluoro-1-iodooxy-4-piperidin-1-ylbutan-2-yl) hypoiodite is FC(N1CCCCC1)C(F)(F)C(COI)OI.
What is the InChIKey of (3,3,4-trifluoro-1-iodooxy-4-piperidin-1-ylbutan-2-yl) hypoiodite?
The InChIKey is NMTDBRIFVVPFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3I2NO2/c10-8(15-4-2-1-3-5-15)9(11,12)7(17-14)6-16-13/h7-8H,1-6H2.
What are the key properties of (3,3,4-trifluoro-1-iodooxy-4-piperidin-1-ylbutan-2-yl) hypoiodite?
(3,3,4-trifluoro-1-iodooxy-4-piperidin-1-ylbutan-2-yl) hypoiodite has a molecular weight of 479.02 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4-trifluoro-1-iodooxy-4-piperidin-1-ylbutan-2-yl) hypoiodite is sourced from PubChem (CID 130427382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).