ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate

C11H14F7NO3 — CID 86238569

IUPACethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate
SMILESCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C11H14F7NO3/c1-4-22-7(20)6(5(2)3)19-8(21)9(12,13)10(14,15)11(16,17)18/h5-6H,4H2,1-3H3,(H,19,21)
InChIKeyHEAQWOQEFAYBNF-UHFFFAOYSA-N
MW341.22 g/mol
LogP2.52
Rot. Bonds6

About ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate

ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate (PubChem CID 86238569) has the molecular formula C11H14F7NO3 and a molecular weight of 341.22 g/mol. Its IUPAC name is ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate
PubChem CID86238569
Molecular FormulaC11H14F7NO3
Molecular Weight341.22 g/mol
Exact Mass341.09
IUPAC Nameethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate
SMILESCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C11H14F7NO3/c1-4-22-7(20)6(5(2)3)19-8(21)9(12,13)10(14,15)11(16,17)18/h5-6H,4H2,1-3H3,(H,19,21)
InChIKeyHEAQWOQEFAYBNF-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate?
The IUPAC name of ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate (CID 86238569) is ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate is CCOC(=O)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate?
The InChIKey is HEAQWOQEFAYBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F7NO3/c1-4-22-7(20)6(5(2)3)19-8(21)9(12,13)10(14,15)11(16,17)18/h5-6H,4H2,1-3H3,(H,19,21).
What are the key properties of ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate?
ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate has a molecular weight of 341.22 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate is sourced from PubChem (CID 86238569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).