Ethyl 4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylate

C13H10F3NO3 — CID 2737196

IUPACethyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=CNC2=C(C1=O)C=C(C=C2)C(F)(F)F
InChIInChI=1S/C13H10F3NO3/c1-2-20-12(19)9-6-17-10-4-3-7(13(14,15)16)5-8(10)11(9)18/h3-6H,2H2,1H3,(H,17,18)
InChIKeySPGPSFWOMJQSDF-UHFFFAOYSA-N
MW285.22 g/mol
LogP2.90
Rot. Bonds3

About Ethyl 4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylate

Ethyl 4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 2737196) has the molecular formula C13H10F3NO3 and a molecular weight of 285.22 g/mol. Its IUPAC name is ethyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylate.

Molecular Properties

Compound NameEthyl 4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID2737196
Molecular FormulaC13H10F3NO3
Molecular Weight285.22 g/mol
Exact Mass285.06
IUPAC Nameethyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=CNC2=C(C1=O)C=C(C=C2)C(F)(F)F
InChIInChI=1S/C13H10F3NO3/c1-2-20-12(19)9-6-17-10-4-3-7(13(14,15)16)5-8(10)11(9)18/h3-6H,2H2,1H3,(H,17,18)
InChIKeySPGPSFWOMJQSDF-UHFFFAOYSA-N
XLogP2.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity445

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Ethyl 4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of Ethyl 4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylate (CID 2737196) is ethyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylate.
What is the SMILES notation for Ethyl 4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for Ethyl 4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)C1=CNC2=C(C1=O)C=C(C=C2)C(F)(F)F.
What is the InChIKey of Ethyl 4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is SPGPSFWOMJQSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3/c1-2-20-12(19)9-6-17-10-4-3-7(13(14,15)16)5-8(10)11(9)18/h3-6H,2H2,1H3,(H,17,18).
What are the key properties of Ethyl 4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylate?
Ethyl 4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 285.22 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 2737196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).