methyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate

C7H8F3NO3 — CID 2326350

IUPACmethyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate
SMILESCOC(=O)CN/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C7H8F3NO3/c1-14-6(13)4-11-3-2-5(12)7(8,9)10/h2-3,11H,4H2,1H3/b3-2+
InChIKeyQUQRVDSRQYQURZ-NSCUHMNNSA-N
MW211.14 g/mol
LogP0.39
Rot. Bonds4

About methyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate

methyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate (PubChem CID 2326350) has the molecular formula C7H8F3NO3 and a molecular weight of 211.14 g/mol. Its IUPAC name is methyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate
PubChem CID2326350
Molecular FormulaC7H8F3NO3
Molecular Weight211.14 g/mol
Exact Mass211.05
IUPAC Namemethyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate
SMILESCOC(=O)CN/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C7H8F3NO3/c1-14-6(13)4-11-3-2-5(12)7(8,9)10/h2-3,11H,4H2,1H3/b3-2+
InChIKeyQUQRVDSRQYQURZ-NSCUHMNNSA-N
XLogP0.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate 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 methyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate?
The IUPAC name of methyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate (CID 2326350) is methyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate?
The canonical SMILES for methyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate is COC(=O)CN/C=C/C(=O)C(F)(F)F.
What is the InChIKey of methyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate?
The InChIKey is QUQRVDSRQYQURZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H8F3NO3/c1-14-6(13)4-11-3-2-5(12)7(8,9)10/h2-3,11H,4H2,1H3/b3-2+.
What are the key properties of methyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate?
methyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate has a molecular weight of 211.14 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetate is sourced from PubChem (CID 2326350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).