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

C8H8F7NO3 — CID 4157408

IUPACethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate
SMILESCCOC(=O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H8F7NO3/c1-2-19-4(17)3-16-5(18)6(9,10)7(11,12)8(13,14)15/h2-3H2,1H3,(H,16,18)
InChIKeyNWRFHCJHNATFMI-UHFFFAOYSA-N
MW299.14 g/mol
LogP1.50
Rot. Bonds5

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

ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate (PubChem CID 4157408) has the molecular formula C8H8F7NO3 and a molecular weight of 299.14 g/mol. Its IUPAC name is ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate
PubChem CID4157408
Molecular FormulaC8H8F7NO3
Molecular Weight299.14 g/mol
Exact Mass299.04
IUPAC Nameethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate
SMILESCCOC(=O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H8F7NO3/c1-2-19-4(17)3-16-5(18)6(9,10)7(11,12)8(13,14)15/h2-3H2,1H3,(H,16,18)
InChIKeyNWRFHCJHNATFMI-UHFFFAOYSA-N
XLogP1.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 51.50
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)acetate?
The IUPAC name of ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate (CID 4157408) is ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate.
What is the SMILES notation for ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate?
The canonical SMILES for ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate is CCOC(=O)CNC(=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)acetate?
The InChIKey is NWRFHCJHNATFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F7NO3/c1-2-19-4(17)3-16-5(18)6(9,10)7(11,12)8(13,14)15/h2-3H2,1H3,(H,16,18).
What are the key properties of ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate?
ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)acetate has a molecular weight of 299.14 g/mol, XLogP of 1.50, 5 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)acetate is sourced from PubChem (CID 4157408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).