4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C10H14F3NO4 — CID 76992837

IUPAC4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C10H14F3NO4/c1-6(7(2)9(17)18)8(16)14(3-4-15)5-10(11,12)13/h15H,3-5H2,1-2H3,(H,17,18)
InChIKeyAOMBVUGPMOILNR-UHFFFAOYSA-N
MW269.22 g/mol
LogP0.79
Rot. Bonds5

About 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992837) has the molecular formula C10H14F3NO4 and a molecular weight of 269.22 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992837
Molecular FormulaC10H14F3NO4
Molecular Weight269.22 g/mol
Exact Mass269.09
IUPAC Name4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C10H14F3NO4/c1-6(7(2)9(17)18)8(16)14(3-4-15)5-10(11,12)13/h15H,3-5H2,1-2H3,(H,17,18)
InChIKeyAOMBVUGPMOILNR-UHFFFAOYSA-N
XLogP0.79
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992837) is 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N(CCO)CC(F)(F)F.
What is the InChIKey of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is AOMBVUGPMOILNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO4/c1-6(7(2)9(17)18)8(16)14(3-4-15)5-10(11,12)13/h15H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 269.22 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).