(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione

C13H14FNO2 — CID 70568028

IUPAC(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione
SMILESCC(=O)/C(=C\N(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H14FNO2/c1-9(16)12(8-15(2)3)13(17)10-4-6-11(14)7-5-10/h4-8H,1-3H3/b12-8+
InChIKeyWVXGRHBFWFASQV-XYOKQWHBSA-N
MW235.26 g/mol
LogP2.04
Rot. Bonds4

About (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione

(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione (PubChem CID 70568028) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione.

Molecular Properties

Compound Name(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione
PubChem CID70568028
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione
SMILESCC(=O)/C(=C\N(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H14FNO2/c1-9(16)12(8-15(2)3)13(17)10-4-6-11(14)7-5-10/h4-8H,1-3H3/b12-8+
InChIKeyWVXGRHBFWFASQV-XYOKQWHBSA-N
XLogP2.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione 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 (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione?
The IUPAC name of (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione (CID 70568028) is (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione.
What is the SMILES notation for (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione?
The canonical SMILES for (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione is CC(=O)/C(=C\N(C)C)C(=O)c1ccc(F)cc1.
What is the InChIKey of (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione?
The InChIKey is WVXGRHBFWFASQV-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-9(16)12(8-15(2)3)13(17)10-4-6-11(14)7-5-10/h4-8H,1-3H3/b12-8+.
What are the key properties of (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione?
(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione has a molecular weight of 235.26 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione is sourced from PubChem (CID 70568028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).