[(E)-4,4,4-trifluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate

C13H18F3NO3 — CID 139567599

IUPAC[(E)-4,4,4-trifluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate
SMILESC=CCN(C(=O)C(=O)OC/C=C/C(F)(F)F)C(C)(C)C
InChIInChI=1S/C13H18F3NO3/c1-5-8-17(12(2,3)4)10(18)11(19)20-9-6-7-13(14,15)16/h5-7H,1,8-9H2,2-4H3/b7-6+
InChIKeyCGIKVORITPUCME-VOTSOKGWSA-N
MW293.28 g/mol
LogP2.46
Rot. Bonds4

About [(E)-4,4,4-trifluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate

[(E)-4,4,4-trifluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate (PubChem CID 139567599) has the molecular formula C13H18F3NO3 and a molecular weight of 293.28 g/mol. Its IUPAC name is [(E)-4,4,4-trifluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name[(E)-4,4,4-trifluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate
PubChem CID139567599
Molecular FormulaC13H18F3NO3
Molecular Weight293.28 g/mol
Exact Mass293.12
IUPAC Name[(E)-4,4,4-trifluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate
SMILESC=CCN(C(=O)C(=O)OC/C=C/C(F)(F)F)C(C)(C)C
InChIInChI=1S/C13H18F3NO3/c1-5-8-17(12(2,3)4)10(18)11(19)20-9-6-7-13(14,15)16/h5-7H,1,8-9H2,2-4H3/b7-6+
InChIKeyCGIKVORITPUCME-VOTSOKGWSA-N
XLogP2.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-4,4,4-trifluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate 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 [(E)-4,4,4-trifluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate?
The IUPAC name of [(E)-4,4,4-trifluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate (CID 139567599) is [(E)-4,4,4-trifluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate.
What is the SMILES notation for [(E)-4,4,4-trifluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate?
The canonical SMILES for [(E)-4,4,4-trifluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate is C=CCN(C(=O)C(=O)OC/C=C/C(F)(F)F)C(C)(C)C.
What is the InChIKey of [(E)-4,4,4-trifluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate?
The InChIKey is CGIKVORITPUCME-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H18F3NO3/c1-5-8-17(12(2,3)4)10(18)11(19)20-9-6-7-13(14,15)16/h5-7H,1,8-9H2,2-4H3/b7-6+.
What are the key properties of [(E)-4,4,4-trifluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate?
[(E)-4,4,4-trifluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate has a molecular weight of 293.28 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,4,4-trifluorobut-2-enyl] 2-[tert-butyl(prop-2-enyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).