4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid

C11H18F3NO4 — CID 54875525

IUPAC4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
SMILESCCOCCCN(CC(F)(F)F)C(=O)CCC(=O)O
InChIInChI=1S/C11H18F3NO4/c1-2-19-7-3-6-15(8-11(12,13)14)9(16)4-5-10(17)18/h2-8H2,1H3,(H,17,18)
InChIKeyYXKUGKYOLUEKDY-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.67
Rot. Bonds9

About 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid

4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid (PubChem CID 54875525) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
PubChem CID54875525
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Name4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
SMILESCCOCCCN(CC(F)(F)F)C(=O)CCC(=O)O
InChIInChI=1S/C11H18F3NO4/c1-2-19-7-3-6-15(8-11(12,13)14)9(16)4-5-10(17)18/h2-8H2,1H3,(H,17,18)
InChIKeyYXKUGKYOLUEKDY-UHFFFAOYSA-N
XLogP1.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-oxo-4-((tetrahydro-2H-pyran-4-yl)(2,2,2-trifluoroethyl)amino)butanoate
CID 71796093
4-N-Methylaminobutyric acid, N-trifluoroacetyl-, n-butyl ester
CID 13633848
4-[Bis[2-(1-fluorobutoxy)-2-oxoethyl]amino]-4-oxobutanoic acid
CID 87222043
4-[(3-Ethoxy-3-oxopropyl)amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid
CID 88581843
4-[Methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid
CID 43359982
4-[Butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 54875519
4-[2-Methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 54875573
4-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 54875961
Methyl 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoate
CID 54942514
4-[Methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid
CID 55006281
Ethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
CID 60778332
Ethyl 4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate
CID 60778537

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid (CID 54875525) is 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid is CCOCCCN(CC(F)(F)F)C(=O)CCC(=O)O.
What is the InChIKey of 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid?
The InChIKey is YXKUGKYOLUEKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-2-19-7-3-6-15(8-11(12,13)14)9(16)4-5-10(17)18/h2-8H2,1H3,(H,17,18).
What are the key properties of 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid?
4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid has a molecular weight of 285.26 g/mol, XLogP of 1.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 54875525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).