ethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate

C14H12F3NO3 — CID 5140913

IUPACethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C14H12F3NO3/c1-3-18-6-8(14(20)21-4-2)13(19)7-5-9(15)10(16)11(17)12(7)18/h5-6H,3-4H2,1-2H3
InChIKeyLWLLHOVWIFISMG-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.62
Rot. Bonds3

About ethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate

ethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate (PubChem CID 5140913) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is ethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
PubChem CID5140913
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Nameethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C14H12F3NO3/c1-3-18-6-8(14(20)21-4-2)13(19)7-5-9(15)10(16)11(17)12(7)18/h5-6H,3-4H2,1-2H3
InChIKeyLWLLHOVWIFISMG-UHFFFAOYSA-N
XLogP2.62
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate (CID 5140913) is ethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2c(F)c(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is LWLLHOVWIFISMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c1-3-18-6-8(14(20)21-4-2)13(19)7-5-9(15)10(16)11(17)12(7)18/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 299.25 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 5140913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).