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

C13H12F3NO3 — CID 11150370

IUPAC2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid
SMILESO=C(O)CN(/C=C/C(=O)C(F)(F)F)Cc1ccccc1
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)11(18)6-7-17(9-12(19)20)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,19,20)/b7-6+
InChIKeyGWYIPTHWSHVEHU-VOTSOKGWSA-N
MW287.24 g/mol
LogP2.22
Rot. Bonds6

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

2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid (PubChem CID 11150370) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid
PubChem CID11150370
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid
SMILESO=C(O)CN(/C=C/C(=O)C(F)(F)F)Cc1ccccc1
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)11(18)6-7-17(9-12(19)20)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,19,20)/b7-6+
InChIKeyGWYIPTHWSHVEHU-VOTSOKGWSA-N
XLogP2.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid (CID 11150370) is 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid is O=C(O)CN(/C=C/C(=O)C(F)(F)F)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid?
The InChIKey is GWYIPTHWSHVEHU-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H12F3NO3/c14-13(15,16)11(18)6-7-17(9-12(19)20)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,19,20)/b7-6+.
What are the key properties of 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid?
2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid has a molecular weight of 287.24 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid is sourced from PubChem (CID 11150370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).