4-[2-fluoro-5-(trifluoromethyl)anilino]-2-methylidene-4-oxobutanoic acid

C12H9F4NO3 — CID 155555547

IUPAC4-[2-fluoro-5-(trifluoromethyl)anilino]-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Nc1cc(C(F)(F)F)ccc1F)C(=O)O
InChIInChI=1S/C12H9F4NO3/c1-6(11(19)20)4-10(18)17-9-5-7(12(14,15)16)2-3-8(9)13/h2-3,5H,1,4H2,(H,17,18)(H,19,20)
InChIKeyGFEDCDSGIFNYQP-UHFFFAOYSA-N
MW291.20 g/mol
LogP2.81
Rot. Bonds4

About 4-[2-fluoro-5-(trifluoromethyl)anilino]-2-methylidene-4-oxobutanoic acid

4-[2-fluoro-5-(trifluoromethyl)anilino]-2-methylidene-4-oxobutanoic acid (PubChem CID 155555547) has the molecular formula C12H9F4NO3 and a molecular weight of 291.20 g/mol. Its IUPAC name is 4-[2-fluoro-5-(trifluoromethyl)anilino]-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-fluoro-5-(trifluoromethyl)anilino]-2-methylidene-4-oxobutanoic acid
PubChem CID155555547
Molecular FormulaC12H9F4NO3
Molecular Weight291.20 g/mol
Exact Mass291.05
IUPAC Name4-[2-fluoro-5-(trifluoromethyl)anilino]-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Nc1cc(C(F)(F)F)ccc1F)C(=O)O
InChIInChI=1S/C12H9F4NO3/c1-6(11(19)20)4-10(18)17-9-5-7(12(14,15)16)2-3-8(9)13/h2-3,5H,1,4H2,(H,17,18)(H,19,20)
InChIKeyGFEDCDSGIFNYQP-UHFFFAOYSA-N
XLogP2.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-fluoro-5-(trifluoromethyl)anilino]-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-[2-fluoro-5-(trifluoromethyl)anilino]-2-methylidene-4-oxobutanoic acid (CID 155555547) is 4-[2-fluoro-5-(trifluoromethyl)anilino]-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-fluoro-5-(trifluoromethyl)anilino]-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-[2-fluoro-5-(trifluoromethyl)anilino]-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)Nc1cc(C(F)(F)F)ccc1F)C(=O)O.
What is the InChIKey of 4-[2-fluoro-5-(trifluoromethyl)anilino]-2-methylidene-4-oxobutanoic acid?
The InChIKey is GFEDCDSGIFNYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4NO3/c1-6(11(19)20)4-10(18)17-9-5-7(12(14,15)16)2-3-8(9)13/h2-3,5H,1,4H2,(H,17,18)(H,19,20).
What are the key properties of 4-[2-fluoro-5-(trifluoromethyl)anilino]-2-methylidene-4-oxobutanoic acid?
4-[2-fluoro-5-(trifluoromethyl)anilino]-2-methylidene-4-oxobutanoic acid has a molecular weight of 291.20 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-(trifluoromethyl)anilino]-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 155555547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).