(E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid

C11H8F3NO3 — CID 676337

IUPAC(E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)7-2-1-3-8(6-7)15-9(16)4-5-10(17)18/h1-6H,(H,15,16)(H,17,18)/b5-4+
InChIKeyXHTHMZFBLNIKJC-SNAWJCMRSA-N
MW259.18 g/mol
LogP2.28
Rot. Bonds3

About (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid

(E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid (PubChem CID 676337) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid
PubChem CID676337
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name(E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)7-2-1-3-8(6-7)15-9(16)4-5-10(17)18/h1-6H,(H,15,16)(H,17,18)/b5-4+
InChIKeyXHTHMZFBLNIKJC-SNAWJCMRSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 52.28
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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Related Compounds

3-Trifluoromethylisobutyranilide
CID 137264
Acetamide, N-(3-(trifluoromethyl)phenyl)-
CID 9595
4-(4-{4-[(3-Carboxyacryloyl)amino]benzyl}anilino)-4-oxobut-2-enoic acid
CID 5716883
Acetanilide, 2,2,2-trifluoro-3'-(trifluoromethyl)-
CID 101316
N-(1-Naphthyl)Maleamic Acid
CID 1549986
Bunamiodyl
CID 6436657
N-(2,4-Difluorophenyl)maleamic acid
CID 879606
1-(3-(Trifluoromethyl)phenyl)-1H-pyrrole-2,5-dione
CID 708502
Maleic acid anilide
CID 1550938
(2Z)-4-(4-Fluoroanilino)-4-oxobut-2-enoic acid
CID 1551046
4-Acetamidocinnamic acid
CID 5357155
5-Hydroxy-1-(3-(trifluoromethyl)phenyl)-1H-pyrazole-3-carboxylic acid
CID 83557584

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid (CID 676337) is (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid?
The InChIKey is XHTHMZFBLNIKJC-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H8F3NO3/c12-11(13,14)7-2-1-3-8(6-7)15-9(16)4-5-10(17)18/h1-6H,(H,15,16)(H,17,18)/b5-4+.
What are the key properties of (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid?
(E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid has a molecular weight of 259.18 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid is sourced from PubChem (CID 676337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).