ethyl 6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate

C12H8F3NO3 — CID 2733972

IUPACethyl 6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C12H8F3NO3/c1-2-19-12(18)6-4-16-10-5(11(6)17)3-7(13)8(14)9(10)15/h3-4H,2H2,1H3,(H,16,17)
InChIKeyONQDAESGZUODFI-UHFFFAOYSA-N
MW271.19 g/mol
LogP2.12
Rot. Bonds2

About ethyl 6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate

ethyl 6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 2733972) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is ethyl 6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate
PubChem CID2733972
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Nameethyl 6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C12H8F3NO3/c1-2-19-12(18)6-4-16-10-5(11(6)17)3-7(13)8(14)9(10)15/h3-4H,2H2,1H3,(H,16,17)
InChIKeyONQDAESGZUODFI-UHFFFAOYSA-N
XLogP2.12
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate 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 ethyl 6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate (CID 2733972) is ethyl 6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is ONQDAESGZUODFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3/c1-2-19-12(18)6-4-16-10-5(11(6)17)3-7(13)8(14)9(10)15/h3-4H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate?
ethyl 6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 271.19 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2733972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).