3-ethoxy-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione

C13H12FNO3 — CID 20950417

IUPAC3-ethoxy-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCCOc1c(NCc2ccc(F)cc2)c(=O)c1=O
InChIInChI=1S/C13H12FNO3/c1-2-18-13-10(11(16)12(13)17)15-7-8-3-5-9(14)6-4-8/h3-6,15H,2,7H2,1H3
InChIKeySDDZNRFJJJOOSN-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.43
Rot. Bonds5

About 3-ethoxy-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione

3-ethoxy-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 20950417) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 3-ethoxy-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione
PubChem CID20950417
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name3-ethoxy-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCCOc1c(NCc2ccc(F)cc2)c(=O)c1=O
InChIInChI=1S/C13H12FNO3/c1-2-18-13-10(11(16)12(13)17)15-7-8-3-5-9(14)6-4-8/h3-6,15H,2,7H2,1H3
InChIKeySDDZNRFJJJOOSN-UHFFFAOYSA-N
XLogP1.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 11321644
CID 11321644
CID 102337149
CID 102337149
CID 10488446
CID 10488446
CID 11206716
CID 11206716
CID 20950430
CID 20950430
CID 20950464
CID 20950464
CID 22327256
CID 22327256
CID 58686250
CID 58686250
CID 142659090
CID 142659090
CID 156433305
CID 156433305
CID 2781307
CID 2781307
CID 20950388
CID 20950388

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione (CID 20950417) is 3-ethoxy-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione is CCOc1c(NCc2ccc(F)cc2)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is SDDZNRFJJJOOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-2-18-13-10(11(16)12(13)17)15-7-8-3-5-9(14)6-4-8/h3-6,15H,2,7H2,1H3.
What are the key properties of 3-ethoxy-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione?
3-ethoxy-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 249.24 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20950417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).