2-[(4-ethoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C10H14F3NO5 — CID 79258132

IUPAC2-[(4-ethoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCOC(=O)CCC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H14F3NO5/c1-2-19-9(18)4-3-7(15)14(5-8(16)17)6-10(11,12)13/h2-6H2,1H3,(H,16,17)
InChIKeyAFWASPUBTQIKBI-UHFFFAOYSA-N
MW285.22 g/mol
LogP0.81
Rot. Bonds7

About 2-[(4-ethoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4-ethoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258132) has the molecular formula C10H14F3NO5 and a molecular weight of 285.22 g/mol. Its IUPAC name is 2-[(4-ethoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-ethoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258132
Molecular FormulaC10H14F3NO5
Molecular Weight285.22 g/mol
Exact Mass285.08
IUPAC Name2-[(4-ethoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCOC(=O)CCC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H14F3NO5/c1-2-19-9(18)4-3-7(15)14(5-8(16)17)6-10(11,12)13/h2-6H2,1H3,(H,16,17)
InChIKeyAFWASPUBTQIKBI-UHFFFAOYSA-N
XLogP0.81
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-ethoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258132) is 2-[(4-ethoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-ethoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-ethoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid is CCOC(=O)CCC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(4-ethoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is AFWASPUBTQIKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO5/c1-2-19-9(18)4-3-7(15)14(5-8(16)17)6-10(11,12)13/h2-6H2,1H3,(H,16,17).
What are the key properties of 2-[(4-ethoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-ethoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 285.22 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).