ethyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate

C8H12F3NO3 — CID 60637904

IUPACethyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate
SMILESCCOC(=O)CCC(=O)NCC(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-2-15-7(14)4-3-6(13)12-5-8(9,10)11/h2-5H2,1H3,(H,12,13)
InChIKeyRQHCKOQZTRYMOQ-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.01
Rot. Bonds5

About ethyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate

ethyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate (PubChem CID 60637904) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is ethyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate
PubChem CID60637904
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Nameethyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate
SMILESCCOC(=O)CCC(=O)NCC(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-2-15-7(14)4-3-6(13)12-5-8(9,10)11/h2-5H2,1H3,(H,12,13)
InChIKeyRQHCKOQZTRYMOQ-UHFFFAOYSA-N
XLogP1.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate?
The IUPAC name of ethyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate (CID 60637904) is ethyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate.
What is the SMILES notation for ethyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate?
The canonical SMILES for ethyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate is CCOC(=O)CCC(=O)NCC(F)(F)F.
What is the InChIKey of ethyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate?
The InChIKey is RQHCKOQZTRYMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-2-15-7(14)4-3-6(13)12-5-8(9,10)11/h2-5H2,1H3,(H,12,13).
What are the key properties of ethyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate?
ethyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate has a molecular weight of 227.18 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate is sourced from PubChem (CID 60637904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).