[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl] acetate

C8H12F3NO3 — CID 57158782

IUPAC[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl] acetate
SMILESCCC(OC(C)=O)C(=O)NCC(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-3-6(15-5(2)13)7(14)12-4-8(9,10)11/h6H,3-4H2,1-2H3,(H,12,14)
InChIKeyKLNPGADKQKDOJJ-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.01
Rot. Bonds4

About [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl] acetate

[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl] acetate (PubChem CID 57158782) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl] acetate.

Molecular Properties

Compound Name[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl] acetate
PubChem CID57158782
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl] acetate
SMILESCCC(OC(C)=O)C(=O)NCC(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-3-6(15-5(2)13)7(14)12-4-8(9,10)11/h6H,3-4H2,1-2H3,(H,12,14)
InChIKeyKLNPGADKQKDOJJ-UHFFFAOYSA-N
XLogP1.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl] acetate?
The IUPAC name of [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl] acetate (CID 57158782) is [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl] acetate.
What is the SMILES notation for [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl] acetate?
The canonical SMILES for [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl] acetate is CCC(OC(C)=O)C(=O)NCC(F)(F)F.
What is the InChIKey of [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl] acetate?
The InChIKey is KLNPGADKQKDOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-3-6(15-5(2)13)7(14)12-4-8(9,10)11/h6H,3-4H2,1-2H3,(H,12,14).
What are the key properties of [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl] acetate?
[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl] acetate has a molecular weight of 227.18 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl] acetate is sourced from PubChem (CID 57158782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).