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

C7H8F3NO3 — CID 2333354

IUPAC2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid
SMILESCN(/C=C/C(=O)C(F)(F)F)CC(=O)O
InChIInChI=1S/C7H8F3NO3/c1-11(4-6(13)14)3-2-5(12)7(8,9)10/h2-3H,4H2,1H3,(H,13,14)/b3-2+
InChIKeyTUYPOXNCIQCJKQ-NSCUHMNNSA-N
MW211.14 g/mol
LogP0.65
Rot. Bonds4

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

2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid (PubChem CID 2333354) has the molecular formula C7H8F3NO3 and a molecular weight of 211.14 g/mol. Its IUPAC name is 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid
PubChem CID2333354
Molecular FormulaC7H8F3NO3
Molecular Weight211.14 g/mol
Exact Mass211.05
IUPAC Name2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid
SMILESCN(/C=C/C(=O)C(F)(F)F)CC(=O)O
InChIInChI=1S/C7H8F3NO3/c1-11(4-6(13)14)3-2-5(12)7(8,9)10/h2-3H,4H2,1H3,(H,13,14)/b3-2+
InChIKeyTUYPOXNCIQCJKQ-NSCUHMNNSA-N
XLogP0.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic 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 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid (CID 2333354) is 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid is CN(/C=C/C(=O)C(F)(F)F)CC(=O)O.
What is the InChIKey of 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid?
The InChIKey is TUYPOXNCIQCJKQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H8F3NO3/c1-11(4-6(13)14)3-2-5(12)7(8,9)10/h2-3H,4H2,1H3,(H,13,14)/b3-2+.
What are the key properties of 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid?
2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid has a molecular weight of 211.14 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid is sourced from PubChem (CID 2333354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).