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

C11H14F7NO3S — CID 86238650

IUPACethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F7NO3S/c1-3-22-7(20)6(4-5-23-2)19-8(21)9(12,13)10(14,15)11(16,17)18/h6H,3-5H2,1-2H3,(H,19,21)
InChIKeyYACKYESRXIZBCN-UHFFFAOYSA-N
MW373.29 g/mol
LogP2.62
Rot. Bonds8

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

ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate (PubChem CID 86238650) has the molecular formula C11H14F7NO3S and a molecular weight of 373.29 g/mol. Its IUPAC name is ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
PubChem CID86238650
Molecular FormulaC11H14F7NO3S
Molecular Weight373.29 g/mol
Exact Mass373.06
IUPAC Nameethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F7NO3S/c1-3-22-7(20)6(4-5-23-2)19-8(21)9(12,13)10(14,15)11(16,17)18/h6H,3-5H2,1-2H3,(H,19,21)
InChIKeyYACKYESRXIZBCN-UHFFFAOYSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-4-methylsulfanylbutanoate?
The IUPAC name of ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate (CID 86238650) is ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate is CCOC(=O)C(CCSC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
The InChIKey is YACKYESRXIZBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F7NO3S/c1-3-22-7(20)6(4-5-23-2)19-8(21)9(12,13)10(14,15)11(16,17)18/h6H,3-5H2,1-2H3,(H,19,21).
What are the key properties of ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate?
ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate has a molecular weight of 373.29 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 86238650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).