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

C12H8F3NO3 — CID 178185816

IUPACethyl 6,7,8-trifluoro-4-oxo-8H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=CN=C2C(=CC(F)=C(F)C2F)C1=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/h3-4,9H,2H2,1H3
InChIKeyJVFFDQNNXQVETB-UHFFFAOYSA-N
MW271.19 g/mol
LogP1.89
Rot. Bonds2

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

ethyl 6,7,8-trifluoro-4-oxo-8H-quinoline-3-carboxylate (PubChem CID 178185816) 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-8H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7,8-trifluoro-4-oxo-8H-quinoline-3-carboxylate
PubChem CID178185816
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Nameethyl 6,7,8-trifluoro-4-oxo-8H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=CN=C2C(=CC(F)=C(F)C2F)C1=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/h3-4,9H,2H2,1H3
InChIKeyJVFFDQNNXQVETB-UHFFFAOYSA-N
XLogP1.89
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7,8-trifluoro-4-oxo-8H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6,7,8-trifluoro-4-oxo-8H-quinoline-3-carboxylate (CID 178185816) is ethyl 6,7,8-trifluoro-4-oxo-8H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7,8-trifluoro-4-oxo-8H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7,8-trifluoro-4-oxo-8H-quinoline-3-carboxylate is CCOC(=O)C1=CN=C2C(=CC(F)=C(F)C2F)C1=O.
What is the InChIKey of ethyl 6,7,8-trifluoro-4-oxo-8H-quinoline-3-carboxylate?
The InChIKey is JVFFDQNNXQVETB-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/h3-4,9H,2H2,1H3.
What are the key properties of ethyl 6,7,8-trifluoro-4-oxo-8H-quinoline-3-carboxylate?
ethyl 6,7,8-trifluoro-4-oxo-8H-quinoline-3-carboxylate has a molecular weight of 271.19 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7,8-trifluoro-4-oxo-8H-quinoline-3-carboxylate is sourced from PubChem (CID 178185816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).