(Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid

C11H9FN2O2 — CID 134264137

IUPAC(Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid
SMILESC/C(Nc1ccc(F)cc1)=C(\C#N)C(=O)O
InChIInChI=1S/C11H9FN2O2/c1-7(10(6-13)11(15)16)14-9-4-2-8(12)3-5-9/h2-5,14H,1H3,(H,15,16)/b10-7-
InChIKeyWTPHRHKSOLBKQM-YFHOEESVSA-N
MW220.20 g/mol
LogP2.12
Rot. Bonds3

About (Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid

(Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid (PubChem CID 134264137) has the molecular formula C11H9FN2O2 and a molecular weight of 220.20 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid
PubChem CID134264137
Molecular FormulaC11H9FN2O2
Molecular Weight220.20 g/mol
Exact Mass220.06
IUPAC Name(Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid
SMILESC/C(Nc1ccc(F)cc1)=C(\C#N)C(=O)O
InChIInChI=1S/C11H9FN2O2/c1-7(10(6-13)11(15)16)14-9-4-2-8(12)3-5-9/h2-5,14H,1H3,(H,15,16)/b10-7-
InChIKeyWTPHRHKSOLBKQM-YFHOEESVSA-N
XLogP2.12
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-N-(4-fluorophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide
CID 152757527
carbon dioxide;(E)-2-ethyl-3-(4-fluoroanilino)but-2-enenitrile
CID 160563627
(E)-3-(4-bromoanilino)-2-cyanobut-2-enamide
CID 2839349
N-[4-(4-fluorophenyl)phenyl]acetamide
CID 9812
2-cyano-N-(4-fluorophenyl)-2-methylpropanamide
CID 60778732
N-(4-fluorophenyl)acetamide;N-(4-methylphenyl)acetamide
CID 158705281
(E)-3-(4-fluoroanilino)-2-(3-hydroxyphenyl)but-2-enenitrile
CID 156877203
ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate
CID 13074372
(Z)-3-anilino-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851908
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide
CID 67933363
2-cyano-3-methylsulfanylbut-2-enoic acid
CID 154271821

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid (CID 134264137) is (Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid is C/C(Nc1ccc(F)cc1)=C(\C#N)C(=O)O.
What is the InChIKey of (Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid?
The InChIKey is WTPHRHKSOLBKQM-YFHOEESVSA-N. The full InChI is InChI=1S/C11H9FN2O2/c1-7(10(6-13)11(15)16)14-9-4-2-8(12)3-5-9/h2-5,14H,1H3,(H,15,16)/b10-7-.
What are the key properties of (Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid?
(Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid has a molecular weight of 220.20 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid is sourced from PubChem (CID 134264137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).