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

C14H3F13O5 — CID 91748761

IUPAC[4-(2,2,3,3,3-pentafluoropropanoyloxy)-3-(2,2,2-trifluoroacetyl)phenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(c1cc(OC(=O)C(F)(F)C(F)(F)F)ccc1OC(=O)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H3F13O5/c15-10(16,13(22,23)24)8(29)31-4-1-2-6(5(3-4)7(28)12(19,20)21)32-9(30)11(17,18)14(25,26)27/h1-3H
InChIKeyVSBOBVMCUQMIIU-UHFFFAOYSA-N
MW498.15 g/mol
LogP4.64
Rot. Bonds5

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

[4-(2,2,3,3,3-pentafluoropropanoyloxy)-3-(2,2,2-trifluoroacetyl)phenyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91748761) has the molecular formula C14H3F13O5 and a molecular weight of 498.15 g/mol. Its IUPAC name is [4-(2,2,3,3,3-pentafluoropropanoyloxy)-3-(2,2,2-trifluoroacetyl)phenyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[4-(2,2,3,3,3-pentafluoropropanoyloxy)-3-(2,2,2-trifluoroacetyl)phenyl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID91748761
Molecular FormulaC14H3F13O5
Molecular Weight498.15 g/mol
Exact Mass497.98
IUPAC Name[4-(2,2,3,3,3-pentafluoropropanoyloxy)-3-(2,2,2-trifluoroacetyl)phenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(c1cc(OC(=O)C(F)(F)C(F)(F)F)ccc1OC(=O)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H3F13O5/c15-10(16,13(22,23)24)8(29)31-4-1-2-6(5(3-4)7(28)12(19,20)21)32-9(30)11(17,18)14(25,26)27/h1-3H
InChIKeyVSBOBVMCUQMIIU-UHFFFAOYSA-N
XLogP4.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.15
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2,3,3,3-pentafluoropropanoyloxy)-3-(2,2,2-trifluoroacetyl)phenyl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [4-(2,2,3,3,3-pentafluoropropanoyloxy)-3-(2,2,2-trifluoroacetyl)phenyl] 2,2,3,3,3-pentafluoropropanoate (CID 91748761) is [4-(2,2,3,3,3-pentafluoropropanoyloxy)-3-(2,2,2-trifluoroacetyl)phenyl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [4-(2,2,3,3,3-pentafluoropropanoyloxy)-3-(2,2,2-trifluoroacetyl)phenyl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [4-(2,2,3,3,3-pentafluoropropanoyloxy)-3-(2,2,2-trifluoroacetyl)phenyl] 2,2,3,3,3-pentafluoropropanoate is O=C(c1cc(OC(=O)C(F)(F)C(F)(F)F)ccc1OC(=O)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4-(2,2,3,3,3-pentafluoropropanoyloxy)-3-(2,2,2-trifluoroacetyl)phenyl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is VSBOBVMCUQMIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H3F13O5/c15-10(16,13(22,23)24)8(29)31-4-1-2-6(5(3-4)7(28)12(19,20)21)32-9(30)11(17,18)14(25,26)27/h1-3H.
What are the key properties of [4-(2,2,3,3,3-pentafluoropropanoyloxy)-3-(2,2,2-trifluoroacetyl)phenyl] 2,2,3,3,3-pentafluoropropanoate?
[4-(2,2,3,3,3-pentafluoropropanoyloxy)-3-(2,2,2-trifluoroacetyl)phenyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 498.15 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,3,3,3-pentafluoropropanoyloxy)-3-(2,2,2-trifluoroacetyl)phenyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91748761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).