(E)-4-fluoro-4-(methylamino)but-3-en-2-one

C5H8FNO — CID 59116116

IUPAC(E)-4-fluoro-4-(methylamino)but-3-en-2-one
SMILESCN/C(F)=C\C(C)=O
InChIInChI=1S/C5H8FNO/c1-4(8)3-5(6)7-2/h3,7H,1-2H3/b5-3-
InChIKeyCKGVAWLTLXMMMA-HYXAFXHYSA-N
MW117.12 g/mol
LogP0.61
Rot. Bonds2

About (E)-4-fluoro-4-(methylamino)but-3-en-2-one

(E)-4-fluoro-4-(methylamino)but-3-en-2-one (PubChem CID 59116116) has the molecular formula C5H8FNO and a molecular weight of 117.12 g/mol. Its IUPAC name is (E)-4-fluoro-4-(methylamino)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-fluoro-4-(methylamino)but-3-en-2-one
PubChem CID59116116
Molecular FormulaC5H8FNO
Molecular Weight117.12 g/mol
Exact Mass117.06
IUPAC Name(E)-4-fluoro-4-(methylamino)but-3-en-2-one
SMILESCN/C(F)=C\C(C)=O
InChIInChI=1S/C5H8FNO/c1-4(8)3-5(6)7-2/h3,7H,1-2H3/b5-3-
InChIKeyCKGVAWLTLXMMMA-HYXAFXHYSA-N
XLogP0.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.12
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-fluoro-4-(methylamino)but-3-en-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-fluoro-4-(methylamino)but-3-en-2-one?
The IUPAC name of (E)-4-fluoro-4-(methylamino)but-3-en-2-one (CID 59116116) is (E)-4-fluoro-4-(methylamino)but-3-en-2-one.
What is the SMILES notation for (E)-4-fluoro-4-(methylamino)but-3-en-2-one?
The canonical SMILES for (E)-4-fluoro-4-(methylamino)but-3-en-2-one is CN/C(F)=C\C(C)=O.
What is the InChIKey of (E)-4-fluoro-4-(methylamino)but-3-en-2-one?
The InChIKey is CKGVAWLTLXMMMA-HYXAFXHYSA-N. The full InChI is InChI=1S/C5H8FNO/c1-4(8)3-5(6)7-2/h3,7H,1-2H3/b5-3-.
What are the key properties of (E)-4-fluoro-4-(methylamino)but-3-en-2-one?
(E)-4-fluoro-4-(methylamino)but-3-en-2-one has a molecular weight of 117.12 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-fluoro-4-(methylamino)but-3-en-2-one is sourced from PubChem (CID 59116116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).