ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate

C13H11F3N2O3 — CID 162518104

IUPACethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2ccc(NC(F)(F)F)cc2c1=O
InChIInChI=1S/C13H11F3N2O3/c1-2-21-12(20)9-6-17-10-4-3-7(18-13(14,15)16)5-8(10)11(9)19/h3-6,18H,2H2,1H3,(H,17,19)
InChIKeyLVEXJXFPCWVWKD-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.64
Rot. Bonds3

About ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate

ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate (PubChem CID 162518104) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate
PubChem CID162518104
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Nameethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2ccc(NC(F)(F)F)cc2c1=O
InChIInChI=1S/C13H11F3N2O3/c1-2-21-12(20)9-6-17-10-4-3-7(18-13(14,15)16)5-8(10)11(9)19/h3-6,18H,2H2,1H3,(H,17,19)
InChIKeyLVEXJXFPCWVWKD-UHFFFAOYSA-N
XLogP2.64
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-[(6-chloro-4-oxo-1H-quinoline-3-carbonyl)amino]-4-oxo-1H-quinoline-3-carboxylate
CID 39850158
ethyl 6-[(2-methoxybenzoyl)amino]-4-oxo-1H-quinoline-3-carboxylate
CID 39849933
ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate
CID 142164950
ethyl 6-[(2-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 118578466
ethyl 6-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-oxo-1H-quinoline-3-carboxylate
CID 39849905
methyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 115050494
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 6-(acetylsulfamoyl)-4-oxo-1H-quinoline-3-carboxylate
CID 134098178
ethyl 4-oxo-6-[(2-phenylquinoline-4-carbonyl)amino]-1H-quinoline-3-carboxylate
CID 39850128
ethyl 4-oxo-6-[[(2S)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylate
CID 155478923
ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 141170084
ethyl 6-[1,2-dihydroxy-4-(methylamino)butyl]-4-oxo-1H-quinoline-3-carboxylate
CID 171891262

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate (CID 162518104) is ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2ccc(NC(F)(F)F)cc2c1=O.
What is the InChIKey of ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate?
The InChIKey is LVEXJXFPCWVWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-2-21-12(20)9-6-17-10-4-3-7(18-13(14,15)16)5-8(10)11(9)19/h3-6,18H,2H2,1H3,(H,17,19).
What are the key properties of ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate?
ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate has a molecular weight of 300.24 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate is sourced from PubChem (CID 162518104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).