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

C14H11F3N2O4 — CID 141456927

IUPACethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C(=O)NC)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C14H11F3N2O4/c1-3-23-13(21)7-5-19(14(22)18-2)11-6(12(7)20)4-8(15)9(16)10(11)17/h4-5H,3H2,1-2H3,(H,18,22)
InChIKeyMGWFNTDWVLXMFP-UHFFFAOYSA-N
MW328.25 g/mol
LogP1.78
Rot. Bonds2

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

ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate (PubChem CID 141456927) has the molecular formula C14H11F3N2O4 and a molecular weight of 328.25 g/mol. Its IUPAC name is ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
PubChem CID141456927
Molecular FormulaC14H11F3N2O4
Molecular Weight328.25 g/mol
Exact Mass328.07
IUPAC Nameethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C(=O)NC)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C14H11F3N2O4/c1-3-23-13(21)7-5-19(14(22)18-2)11-6(12(7)20)4-8(15)9(16)10(11)17/h4-5H,3H2,1-2H3,(H,18,22)
InChIKeyMGWFNTDWVLXMFP-UHFFFAOYSA-N
XLogP1.78
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15094162
ethyl 1-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10737875
sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate
CID 134869628
ethyl 1-acetamido-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 141213468
ethyl 6,7,8-trifluoro-1-[hydroxymethyl(methyl)amino]-4-oxoquinoline-3-carboxylate
CID 11067470
ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15717523
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
ethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate
CID 169153087
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10765548
ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10834539
ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 70114933

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate (CID 141456927) is ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C(=O)NC)c2c(F)c(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate?
The InChIKey is MGWFNTDWVLXMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O4/c1-3-23-13(21)7-5-19(14(22)18-2)11-6(12(7)20)4-8(15)9(16)10(11)17/h4-5H,3H2,1-2H3,(H,18,22).
What are the key properties of ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate?
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate has a molecular weight of 328.25 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 141456927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).