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

C13H20F3NO4 — CID 76992916

IUPAC4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCOCCCN(CC(F)(F)F)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C13H20F3NO4/c1-4-21-7-5-6-17(8-13(14,15)16)11(18)9(2)10(3)12(19)20/h4-8H2,1-3H3,(H,19,20)
InChIKeyFDLQLFJQMKVFIY-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.22
Rot. Bonds8

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

4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992916) has the molecular formula C13H20F3NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992916
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Name4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCOCCCN(CC(F)(F)F)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C13H20F3NO4/c1-4-21-7-5-6-17(8-13(14,15)16)11(18)9(2)10(3)12(19)20/h4-8H2,1-3H3,(H,19,20)
InChIKeyFDLQLFJQMKVFIY-UHFFFAOYSA-N
XLogP2.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992916) is 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCOCCCN(CC(F)(F)F)C(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is FDLQLFJQMKVFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO4/c1-4-21-7-5-6-17(8-13(14,15)16)11(18)9(2)10(3)12(19)20/h4-8H2,1-3H3,(H,19,20).
What are the key properties of 4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 311.30 g/mol, XLogP of 2.22, 8 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]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).