2,2-diethyl-4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid

C12H20F3NO4 — CID 63828722

IUPAC2,2-diethyl-4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid
SMILESCCC(CC)(CC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C12H20F3NO4/c1-3-11(4-2,10(18)19)7-9(17)16-5-6-20-8-12(13,14)15/h3-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRPUQMLJGYLHFCF-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.96
Rot. Bonds9

About 2,2-diethyl-4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid

2,2-diethyl-4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid (PubChem CID 63828722) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2,2-diethyl-4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid
PubChem CID63828722
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Name2,2-diethyl-4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid
SMILESCCC(CC)(CC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C12H20F3NO4/c1-3-11(4-2,10(18)19)7-9(17)16-5-6-20-8-12(13,14)15/h3-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRPUQMLJGYLHFCF-UHFFFAOYSA-N
XLogP1.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid?
The IUPAC name of 2,2-diethyl-4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid (CID 63828722) is 2,2-diethyl-4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid.
What is the SMILES notation for 2,2-diethyl-4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid?
The canonical SMILES for 2,2-diethyl-4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid is CCC(CC)(CC(=O)NCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid?
The InChIKey is RPUQMLJGYLHFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4/c1-3-11(4-2,10(18)19)7-9(17)16-5-6-20-8-12(13,14)15/h3-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2,2-diethyl-4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid?
2,2-diethyl-4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid has a molecular weight of 299.29 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid is sourced from PubChem (CID 63828722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).