4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate

C11H9FNO3- — CID 4740167

IUPAC4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate
SMILESO=C([O-])C=CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C11H10FNO3/c12-9-3-1-8(2-4-9)7-13-10(14)5-6-11(15)16/h1-6H,7H2,(H,13,14)(H,15,16)/p-1
InChIKeyGMFHIBJAYQESCW-UHFFFAOYSA-M
MW222.20 g/mol
LogP-0.25
Rot. Bonds4

About 4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate

4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate (PubChem CID 4740167) has the molecular formula C11H9FNO3- and a molecular weight of 222.20 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate
PubChem CID4740167
Molecular FormulaC11H9FNO3-
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate
SMILESO=C([O-])C=CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C11H10FNO3/c12-9-3-1-8(2-4-9)7-13-10(14)5-6-11(15)16/h1-6H,7H2,(H,13,14)(H,15,16)/p-1
InChIKeyGMFHIBJAYQESCW-UHFFFAOYSA-M
XLogP-0.25
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate 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

(E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 711811
4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate
CID 4280353
(E)-N-[[4-(4-fluorophenoxy)phenyl]methyl]but-2-enamide
CID 78915403
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 868947
4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 17171986
N'-benzyl-N-[(4-fluorophenyl)methyl]-N'-methylbut-2-enediamide
CID 73386163
2-chloro-N-[(4-fluorophenyl)methyl]acetamide
CID 2303709
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4797449
3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 887747
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 3457298
(E)-N-[(4-fluorophenyl)methyl]-3-quinolin-2-ylprop-2-enamide
CID 17391018
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 898590

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate?
The IUPAC name of 4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate (CID 4740167) is 4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate.
What is the SMILES notation for 4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate?
The canonical SMILES for 4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate is O=C([O-])C=CC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate?
The InChIKey is GMFHIBJAYQESCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10FNO3/c12-9-3-1-8(2-4-9)7-13-10(14)5-6-11(15)16/h1-6H,7H2,(H,13,14)(H,15,16)/p-1.
What are the key properties of 4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate?
4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate has a molecular weight of 222.20 g/mol, XLogP of -0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 4740167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).