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

C8H12F3NO4 — CID 63828897

IUPAC4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C8H12F3NO4/c9-8(10,11)5-16-4-3-12-6(13)1-2-7(14)15/h1-5H2,(H,12,13)(H,14,15)
InChIKeyAIPPKKZKIYOYLI-UHFFFAOYSA-N
MW243.18 g/mol
LogP0.55
Rot. Bonds7

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

4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid (PubChem CID 63828897) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid
PubChem CID63828897
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C8H12F3NO4/c9-8(10,11)5-16-4-3-12-6(13)1-2-7(14)15/h1-5H2,(H,12,13)(H,14,15)
InChIKeyAIPPKKZKIYOYLI-UHFFFAOYSA-N
XLogP0.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 50.55
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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Related Compounds

alpha,omega-Bis{2-[(3-carboxy-1-oxopropyl)amino]ethyl}polyethylene glycol
CID 90165985
4-Oxo-4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]butanoic acid
CID 6605253
CID 59127027
CID 59127027
N-TFA-aspartic acid
CID 586809
4-Oxo-4-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethylamino]butanoic acid
CID 58732259
4-[2-(2-Aminoethoxy)ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 87662152
(2,2,2-Trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutanoate
CID 87662153
4-[(3-Ethoxy-3-oxopropyl)amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid
CID 88581843
(2,2,2-Trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutaneperoxoate
CID 140545794
[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl] 4-(methylamino)-4-oxobutanoate
CID 170203181
4-[2-[2-[2-[2-[2-(3-Carboxypropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 175787430
4-(2-((3-Carboxypropanoyl)amino)ethoxy)-4-oxobutanoic acid
CID 330270

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid?
The IUPAC name of 4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid (CID 63828897) is 4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid is O=C(O)CCC(=O)NCCOCC(F)(F)F.
What is the InChIKey of 4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid?
The InChIKey is AIPPKKZKIYOYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4/c9-8(10,11)5-16-4-3-12-6(13)1-2-7(14)15/h1-5H2,(H,12,13)(H,14,15).
What are the key properties of 4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid?
4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid has a molecular weight of 243.18 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid is sourced from PubChem (CID 63828897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).