[5-acetyloxy-3-fluoro-2-iodo-6-(trifluoromethyl)oxan-4-yl] acetate

C10H11F4IO5 — CID 18980662

IUPAC[5-acetyloxy-3-fluoro-2-iodo-6-(trifluoromethyl)oxan-4-yl] acetate
SMILESCC(=O)OC1C(F)C(I)OC(C(F)(F)F)C1OC(C)=O
InChIInChI=1S/C10H11F4IO5/c1-3(16)18-6-5(11)9(15)20-8(10(12,13)14)7(6)19-4(2)17/h5-9H,1-2H3
InChIKeyJGOQFFCLXFRZBI-UHFFFAOYSA-N
MW414.09 g/mol
LogP1.91
Rot. Bonds2

About [5-acetyloxy-3-fluoro-2-iodo-6-(trifluoromethyl)oxan-4-yl] acetate

[5-acetyloxy-3-fluoro-2-iodo-6-(trifluoromethyl)oxan-4-yl] acetate (PubChem CID 18980662) has the molecular formula C10H11F4IO5 and a molecular weight of 414.09 g/mol. Its IUPAC name is [5-acetyloxy-3-fluoro-2-iodo-6-(trifluoromethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-3-fluoro-2-iodo-6-(trifluoromethyl)oxan-4-yl] acetate
PubChem CID18980662
Molecular FormulaC10H11F4IO5
Molecular Weight414.09 g/mol
Exact Mass413.96
IUPAC Name[5-acetyloxy-3-fluoro-2-iodo-6-(trifluoromethyl)oxan-4-yl] acetate
SMILESCC(=O)OC1C(F)C(I)OC(C(F)(F)F)C1OC(C)=O
InChIInChI=1S/C10H11F4IO5/c1-3(16)18-6-5(11)9(15)20-8(10(12,13)14)7(6)19-4(2)17/h5-9H,1-2H3
InChIKeyJGOQFFCLXFRZBI-UHFFFAOYSA-N
XLogP1.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.09
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,6R)-3,6-diacetyloxy-2-(trifluoromethyl)oxan-4-yl] acetate
CID 67569005
[(2S,3S,4R,5R,6R)-4-acetyloxy-5,6-difluoro-2-methyloxan-3-yl] acetate
CID 23234522
[(2S,3S,4R,5R,6S)-4-acetyloxy-5,6-difluoro-2-methyloxan-3-yl] acetate
CID 23234523
[(2R,4S,5S,6R)-4,5-dihydroxy-6-(trifluoromethyl)oxan-2-yl] acetate
CID 23240453
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[chloro(difluoro)methyl]-2-methyloxan-3-yl] acetate
CID 91145140
[(2S,3R,4R,5S,6S)-4-acetyloxy-5-fluoro-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl] acetate
CID 10590753
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-fluoro-6-(trifluoromethoxy)oxan-2-yl]methyl acetate
CID 14311474
[(3R,4R,5R,6R)-2,3-diacetyloxy-5-fluoro-6-(hydroxymethyl)oxan-4-yl] acetate
CID 141343269
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-2-methyloxan-3-yl] acetate
CID 124525156
[(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate
CID 11068051
[(3R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 134850004
[(2R,3R,4R,5R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 102239836

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-3-fluoro-2-iodo-6-(trifluoromethyl)oxan-4-yl] acetate?
The IUPAC name of [5-acetyloxy-3-fluoro-2-iodo-6-(trifluoromethyl)oxan-4-yl] acetate (CID 18980662) is [5-acetyloxy-3-fluoro-2-iodo-6-(trifluoromethyl)oxan-4-yl] acetate.
What is the SMILES notation for [5-acetyloxy-3-fluoro-2-iodo-6-(trifluoromethyl)oxan-4-yl] acetate?
The canonical SMILES for [5-acetyloxy-3-fluoro-2-iodo-6-(trifluoromethyl)oxan-4-yl] acetate is CC(=O)OC1C(F)C(I)OC(C(F)(F)F)C1OC(C)=O.
What is the InChIKey of [5-acetyloxy-3-fluoro-2-iodo-6-(trifluoromethyl)oxan-4-yl] acetate?
The InChIKey is JGOQFFCLXFRZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F4IO5/c1-3(16)18-6-5(11)9(15)20-8(10(12,13)14)7(6)19-4(2)17/h5-9H,1-2H3.
What are the key properties of [5-acetyloxy-3-fluoro-2-iodo-6-(trifluoromethyl)oxan-4-yl] acetate?
[5-acetyloxy-3-fluoro-2-iodo-6-(trifluoromethyl)oxan-4-yl] acetate has a molecular weight of 414.09 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-3-fluoro-2-iodo-6-(trifluoromethyl)oxan-4-yl] acetate is sourced from PubChem (CID 18980662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).