[4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C20H8F21NO5 — CID 635816

IUPAC[4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(NCCc1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H8F21NO5/c21-12(22,15(27,28)18(33,34)35)9(43)42-4-3-6-1-2-7(46-10(44)13(23,24)16(29,30)19(36,37)38)8(5-6)47-11(45)14(25,26)17(31,32)20(39,40)41/h1-2,5H,3-4H2,(H,42,43)
InChIKeyHQCGNAGTHKEFMI-UHFFFAOYSA-N
MW741.24 g/mol
LogP6.65
Rot. Bonds11

About [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 635816) has the molecular formula C20H8F21NO5 and a molecular weight of 741.24 g/mol. Its IUPAC name is [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID635816
Molecular FormulaC20H8F21NO5
Molecular Weight741.24 g/mol
Exact Mass741.01
IUPAC Name[4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(NCCc1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H8F21NO5/c21-12(22,15(27,28)18(33,34)35)9(43)42-4-3-6-1-2-7(46-10(44)13(23,24)16(29,30)19(36,37)38)8(5-6)47-11(45)14(25,26)17(31,32)20(39,40)41/h1-2,5H,3-4H2,(H,42,43)
InChIKeyHQCGNAGTHKEFMI-UHFFFAOYSA-N
XLogP6.65
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.24
LogP ≤ 56.65
H-Bond Donors ≤ 51
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-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 635816) is [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(NCCc1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is HQCGNAGTHKEFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F21NO5/c21-12(22,15(27,28)18(33,34)35)9(43)42-4-3-6-1-2-7(46-10(44)13(23,24)16(29,30)19(36,37)38)8(5-6)47-11(45)14(25,26)17(31,32)20(39,40)41/h1-2,5H,3-4H2,(H,42,43).
What are the key properties of [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 741.24 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 635816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).