5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl 2,2,3,3,4,4,4-heptafluorobutanoate

C13H11F14NO3 — CID 91736094

IUPAC5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(NCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H11F14NO3/c14-8(15,10(18,19)12(22,23)24)6(29)28-4-2-1-3-5-31-7(30)9(16,17)11(20,21)13(25,26)27/h1-5H2,(H,28,29)
InChIKeyHEZFPIJZTCUYDI-UHFFFAOYSA-N
MW495.21 g/mol
LogP4.48
Rot. Bonds10

About 5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl 2,2,3,3,4,4,4-heptafluorobutanoate

5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91736094) has the molecular formula C13H11F14NO3 and a molecular weight of 495.21 g/mol. Its IUPAC name is 5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91736094
Molecular FormulaC13H11F14NO3
Molecular Weight495.21 g/mol
Exact Mass495.05
IUPAC Name5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(NCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H11F14NO3/c14-8(15,10(18,19)12(22,23)24)6(29)28-4-2-1-3-5-31-7(30)9(16,17)11(20,21)13(25,26)27/h1-5H2,(H,28,29)
InChIKeyHEZFPIJZTCUYDI-UHFFFAOYSA-N
XLogP4.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.21
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91736094) is 5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(NCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is HEZFPIJZTCUYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F14NO3/c14-8(15,10(18,19)12(22,23)24)6(29)28-4-2-1-3-5-31-7(30)9(16,17)11(20,21)13(25,26)27/h1-5H2,(H,28,29).
What are the key properties of 5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl 2,2,3,3,4,4,4-heptafluorobutanoate?
5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 495.21 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91736094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).