[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxo-3-propoxypropyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C14H11F14NO5 — CID 540687

IUPAC[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxo-3-propoxypropyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCOC(=O)C(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H11F14NO5/c1-2-3-33-6(30)5(29-7(31)9(15,16)11(19,20)13(23,24)25)4-34-8(32)10(17,18)12(21,22)14(26,27)28/h5H,2-4H2,1H3,(H,29,31)
InChIKeyBCNKMEACJLOIID-UHFFFAOYSA-N
MW539.22 g/mol
LogP3.63
Rot. Bonds10

About [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxo-3-propoxypropyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxo-3-propoxypropyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 540687) has the molecular formula C14H11F14NO5 and a molecular weight of 539.22 g/mol. Its IUPAC name is [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxo-3-propoxypropyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxo-3-propoxypropyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID540687
Molecular FormulaC14H11F14NO5
Molecular Weight539.22 g/mol
Exact Mass539.04
IUPAC Name[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxo-3-propoxypropyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCOC(=O)C(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H11F14NO5/c1-2-3-33-6(30)5(29-7(31)9(15,16)11(19,20)13(23,24)25)4-34-8(32)10(17,18)12(21,22)14(26,27)28/h5H,2-4H2,1H3,(H,29,31)
InChIKeyBCNKMEACJLOIID-UHFFFAOYSA-N
XLogP3.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.22
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxo-3-propoxypropyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxo-3-propoxypropyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 540687) is [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxo-3-propoxypropyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxo-3-propoxypropyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxo-3-propoxypropyl] 2,2,3,3,4,4,4-heptafluorobutanoate is CCCOC(=O)C(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxo-3-propoxypropyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is BCNKMEACJLOIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F14NO5/c1-2-3-33-6(30)5(29-7(31)9(15,16)11(19,20)13(23,24)25)4-34-8(32)10(17,18)12(21,22)14(26,27)28/h5H,2-4H2,1H3,(H,29,31).
What are the key properties of [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxo-3-propoxypropyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxo-3-propoxypropyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 539.22 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxo-3-propoxypropyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 540687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).