(E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid

C11H10FNO3 — CID 711811

IUPAC(E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=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)/b6-5+
InChIKeyGMFHIBJAYQESCW-AATRIKPKSA-N
MW223.20 g/mol
LogP1.08
Rot. Bonds4

About (E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid

(E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 711811) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is (E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
PubChem CID711811
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name(E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=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)/b6-5+
InChIKeyGMFHIBJAYQESCW-AATRIKPKSA-N
XLogP1.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.08
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

4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate
CID 4740167
N'-benzyl-N-[(4-fluorophenyl)methyl]-N'-methylbut-2-enediamide
CID 73386163
4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid
CID 76927345
(E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid
CID 716975
4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 17171986
(E)-N-[[4-(4-fluorophenoxy)phenyl]methyl]but-2-enamide
CID 78915403
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 868947
(E)-4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 115177207
(E)-4-[(2-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 43397099
3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid
CID 62230048
(Z)-4-[[4-[dimethoxy(phenyl)methyl]phenyl]methylamino]-4-oxobut-2-enoic acid
CID 139831726
3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 887747

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid (CID 711811) is (E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is GMFHIBJAYQESCW-AATRIKPKSA-N. 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)/b6-5+.
What are the key properties of (E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid?
(E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 223.20 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 711811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).