(Z)-4-(2-fluoroanilino)-3-methyl-4-oxobut-2-enoic acid

C11H10FNO3 — CID 7344015

IUPAC(Z)-4-(2-fluoroanilino)-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)Nc1ccccc1F
InChIInChI=1S/C11H10FNO3/c1-7(6-10(14)15)11(16)13-9-5-3-2-4-8(9)12/h2-6H,1H3,(H,13,16)(H,14,15)/b7-6-
InChIKeyWQSSJEABQCDTHV-SREVYHEPSA-N
MW223.20 g/mol
LogP1.80
Rot. Bonds3

About (Z)-4-(2-fluoroanilino)-3-methyl-4-oxobut-2-enoic acid

(Z)-4-(2-fluoroanilino)-3-methyl-4-oxobut-2-enoic acid (PubChem CID 7344015) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is (Z)-4-(2-fluoroanilino)-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2-fluoroanilino)-3-methyl-4-oxobut-2-enoic acid
PubChem CID7344015
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name(Z)-4-(2-fluoroanilino)-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)Nc1ccccc1F
InChIInChI=1S/C11H10FNO3/c1-7(6-10(14)15)11(16)13-9-5-3-2-4-8(9)12/h2-6H,1H3,(H,13,16)(H,14,15)/b7-6-
InChIKeyWQSSJEABQCDTHV-SREVYHEPSA-N
XLogP1.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.80
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

(E)-4-(2,6-difluoroanilino)-3-methyl-4-oxobut-2-enoic acid
CID 82335518
4-(2-chloroanilino)-3-methyl-4-oxobut-2-enoic acid
CID 5056060
2-bromo-N-(2-fluorophenyl)but-2-enamide
CID 54001834
2-bromo-N-(2-fluorophenyl)-3-phenylprop-2-enamide
CID 4065787
(E)-3-methyl-4-oxo-4-(2-propoxyanilino)but-2-enoic acid
CID 82335484
N-(2-fluorophenyl)-N'-methyl-N'-phenyloxamide
CID 108520782
N'-(2-fluorophenyl)-N-(2-hydroxyphenyl)oxamide
CID 108514248
N-(2-fluorophenyl)-N'-propan-2-yloxamide
CID 2291553
N-(3-acetamidophenyl)-N'-(2-fluorophenyl)oxamide
CID 108520808
N-(2-acetamidoethyl)-N'-(2-fluorophenyl)oxamide
CID 47226224
(Z)-4-(2,6-dichloroanilino)-3-methyl-4-oxobut-2-enoic acid
CID 82335452
2-[(2,6-difluorophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide
CID 27131160

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-fluoroanilino)-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2-fluoroanilino)-3-methyl-4-oxobut-2-enoic acid (CID 7344015) is (Z)-4-(2-fluoroanilino)-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2-fluoroanilino)-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2-fluoroanilino)-3-methyl-4-oxobut-2-enoic acid is C/C(=C/C(=O)O)C(=O)Nc1ccccc1F.
What is the InChIKey of (Z)-4-(2-fluoroanilino)-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is WQSSJEABQCDTHV-SREVYHEPSA-N. The full InChI is InChI=1S/C11H10FNO3/c1-7(6-10(14)15)11(16)13-9-5-3-2-4-8(9)12/h2-6H,1H3,(H,13,16)(H,14,15)/b7-6-.
What are the key properties of (Z)-4-(2-fluoroanilino)-3-methyl-4-oxobut-2-enoic acid?
(Z)-4-(2-fluoroanilino)-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 223.20 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-fluoroanilino)-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 7344015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).