[2-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]ethyl] 2,2,3,3,3-pentafluoropropanoate

C17H7F15O6 — CID 539201

IUPAC[2-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]ethyl] 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCC(OC(=O)C(F)(F)C(F)(F)F)c1ccc(OC(=O)C(F)(F)C(F)(F)F)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H7F15O6/c18-12(19,15(24,25)26)9(33)36-5-8(38-11(35)14(22,23)17(30,31)32)6-1-3-7(4-2-6)37-10(34)13(20,21)16(27,28)29/h1-4,8H,5H2
InChIKeyFQCFIPPAHUKPIS-UHFFFAOYSA-N
MW592.21 g/mol
LogP5.31
Rot. Bonds8

About [2-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]ethyl] 2,2,3,3,3-pentafluoropropanoate

[2-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]ethyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 539201) has the molecular formula C17H7F15O6 and a molecular weight of 592.21 g/mol. Its IUPAC name is [2-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]ethyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[2-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]ethyl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID539201
Molecular FormulaC17H7F15O6
Molecular Weight592.21 g/mol
Exact Mass592.00
IUPAC Name[2-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]ethyl] 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCC(OC(=O)C(F)(F)C(F)(F)F)c1ccc(OC(=O)C(F)(F)C(F)(F)F)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H7F15O6/c18-12(19,15(24,25)26)9(33)36-5-8(38-11(35)14(22,23)17(30,31)32)6-1-3-7(4-2-6)37-10(34)13(20,21)16(27,28)29/h1-4,8H,5H2
InChIKeyFQCFIPPAHUKPIS-UHFFFAOYSA-N
XLogP5.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.21
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 597975
[1-(4-hydroxyphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl] 2,2,3,3,3-pentafluoropropanoate
CID 88522903
[4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91741062
[3-oxo-2-(2,2,3,3,3-pentafluoropropanoyloxy)propyl] 2,2,3,3,3-pentafluoropropanoate
CID 91710742
(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 532392
[4-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 622275
2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate
CID 91748919
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91744795
[4-(2,2,3,3,3-pentafluoropropanoyloxy)-3-(2,2,2-trifluoroacetyl)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91748761
[2-[2-(2,2,3,3,3-pentafluoropropanoylamino)-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 600575
[2-fluoro-1-(4-fluorophenyl)ethyl] 2,2,2-trifluoroacetate
CID 154714714
[3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91745219

Frequently Asked Questions

What is the IUPAC name of [2-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]ethyl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [2-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]ethyl] 2,2,3,3,3-pentafluoropropanoate (CID 539201) is [2-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]ethyl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [2-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]ethyl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [2-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]ethyl] 2,2,3,3,3-pentafluoropropanoate is O=C(OCC(OC(=O)C(F)(F)C(F)(F)F)c1ccc(OC(=O)C(F)(F)C(F)(F)F)cc1)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]ethyl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is FQCFIPPAHUKPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F15O6/c18-12(19,15(24,25)26)9(33)36-5-8(38-11(35)14(22,23)17(30,31)32)6-1-3-7(4-2-6)37-10(34)13(20,21)16(27,28)29/h1-4,8H,5H2.
What are the key properties of [2-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]ethyl] 2,2,3,3,3-pentafluoropropanoate?
[2-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]ethyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 592.21 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]ethyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 539201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).