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

C10H12F3NO3 — CID 139567617

IUPAC[(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-enyl)amino]-2-oxoacetate
SMILESC=CCN(C)C(=O)C(=O)OC/C=C/C(F)(F)F
InChIInChI=1S/C10H12F3NO3/c1-3-6-14(2)8(15)9(16)17-7-4-5-10(11,12)13/h3-5H,1,6-7H2,2H3/b5-4+
InChIKeyNNUHXCUWZNMUKS-SNAWJCMRSA-N
MW251.20 g/mol
LogP1.29
Rot. Bonds4

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

[(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-enyl)amino]-2-oxoacetate (PubChem CID 139567617) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-enyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name[(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-enyl)amino]-2-oxoacetate
PubChem CID139567617
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Name[(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-enyl)amino]-2-oxoacetate
SMILESC=CCN(C)C(=O)C(=O)OC/C=C/C(F)(F)F
InChIInChI=1S/C10H12F3NO3/c1-3-6-14(2)8(15)9(16)17-7-4-5-10(11,12)13/h3-5H,1,6-7H2,2H3/b5-4+
InChIKeyNNUHXCUWZNMUKS-SNAWJCMRSA-N
XLogP1.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.29
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-[methyl(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-[methyl(prop-2-enyl)amino]-2-oxoacetate?
The IUPAC name of [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-enyl)amino]-2-oxoacetate (CID 139567617) is [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-enyl)amino]-2-oxoacetate.
What is the SMILES notation for [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-enyl)amino]-2-oxoacetate?
The canonical SMILES for [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-enyl)amino]-2-oxoacetate is C=CCN(C)C(=O)C(=O)OC/C=C/C(F)(F)F.
What is the InChIKey of [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-enyl)amino]-2-oxoacetate?
The InChIKey is NNUHXCUWZNMUKS-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H12F3NO3/c1-3-6-14(2)8(15)9(16)17-7-4-5-10(11,12)13/h3-5H,1,6-7H2,2H3/b5-4+.
What are the key properties of [(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-enyl)amino]-2-oxoacetate?
[(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-enyl)amino]-2-oxoacetate has a molecular weight of 251.20 g/mol, XLogP of 1.29, 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-[methyl(prop-2-enyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).