dipropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate

C14H18F7NO5 — CID 541132

IUPACdipropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate
SMILESCCCOC(=O)CC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC
InChIInChI=1S/C14H18F7NO5/c1-3-5-26-9(23)7-8(10(24)27-6-4-2)22-11(25)12(15,16)13(17,18)14(19,20)21/h8H,3-7H2,1-2H3,(H,22,25)
InChIKeyIUQOQUDFGXWSLL-UHFFFAOYSA-N
MW413.29 g/mol
LogP2.60
Rot. Bonds10

About dipropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate

dipropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate (PubChem CID 541132) has the molecular formula C14H18F7NO5 and a molecular weight of 413.29 g/mol. Its IUPAC name is dipropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate.

Molecular Properties

Compound Namedipropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate
PubChem CID541132
Molecular FormulaC14H18F7NO5
Molecular Weight413.29 g/mol
Exact Mass413.11
IUPAC Namedipropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate
SMILESCCCOC(=O)CC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC
InChIInChI=1S/C14H18F7NO5/c1-3-5-26-9(23)7-8(10(24)27-6-4-2)22-11(25)12(15,16)13(17,18)14(19,20)21/h8H,3-7H2,1-2H3,(H,22,25)
InChIKeyIUQOQUDFGXWSLL-UHFFFAOYSA-N
XLogP2.60
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 52.60
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 dipropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate?
The IUPAC name of dipropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate (CID 541132) is dipropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate.
What is the SMILES notation for dipropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate?
The canonical SMILES for dipropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate is CCCOC(=O)CC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC.
What is the InChIKey of dipropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate?
The InChIKey is IUQOQUDFGXWSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F7NO5/c1-3-5-26-9(23)7-8(10(24)27-6-4-2)22-11(25)12(15,16)13(17,18)14(19,20)21/h8H,3-7H2,1-2H3,(H,22,25).
What are the key properties of dipropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate?
dipropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate has a molecular weight of 413.29 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butanedioate is sourced from PubChem (CID 541132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).