4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)benzoic acid

C11H8F3NO3 — CID 147749621

IUPAC4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)benzoic acid
SMILESNC(=CC(=O)C(F)(F)F)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)9(16)5-8(15)6-1-3-7(4-2-6)10(17)18/h1-5H,15H2,(H,17,18)
InChIKeyXOJSISRHTJNBKA-UHFFFAOYSA-N
MW259.18 g/mol
LogP1.82
Rot. Bonds3

About 4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)benzoic acid

4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)benzoic acid (PubChem CID 147749621) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is 4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)benzoic acid.

Molecular Properties

Compound Name4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)benzoic acid
PubChem CID147749621
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)benzoic acid
SMILESNC(=CC(=O)C(F)(F)F)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)9(16)5-8(15)6-1-3-7(4-2-6)10(17)18/h1-5H,15H2,(H,17,18)
InChIKeyXOJSISRHTJNBKA-UHFFFAOYSA-N
XLogP1.82
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 51.82
H-Bond Donors ≤ 52
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 4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)benzoic acid?
The IUPAC name of 4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)benzoic acid (CID 147749621) is 4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)benzoic acid.
What is the SMILES notation for 4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)benzoic acid?
The canonical SMILES for 4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)benzoic acid is NC(=CC(=O)C(F)(F)F)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)benzoic acid?
The InChIKey is XOJSISRHTJNBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c12-11(13,14)9(16)5-8(15)6-1-3-7(4-2-6)10(17)18/h1-5H,15H2,(H,17,18).
What are the key properties of 4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)benzoic acid?
4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)benzoic acid has a molecular weight of 259.18 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-4,4,4-trifluoro-3-oxobut-1-enyl)benzoic acid is sourced from PubChem (CID 147749621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).