ethyl 5,6,8-trifluoro-4-(methylamino)quinoline-3-carboxylate

C13H11F3N2O2 — CID 62809200

IUPACethyl 5,6,8-trifluoro-4-(methylamino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(F)cc(F)c(F)c2c1NC
InChIInChI=1S/C13H11F3N2O2/c1-3-20-13(19)6-5-18-12-8(15)4-7(14)10(16)9(12)11(6)17-2/h4-5H,3H2,1-2H3,(H,17,18)
InChIKeyJSQQPPURIYUGBY-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.87
Rot. Bonds3

About ethyl 5,6,8-trifluoro-4-(methylamino)quinoline-3-carboxylate

ethyl 5,6,8-trifluoro-4-(methylamino)quinoline-3-carboxylate (PubChem CID 62809200) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is ethyl 5,6,8-trifluoro-4-(methylamino)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,6,8-trifluoro-4-(methylamino)quinoline-3-carboxylate
PubChem CID62809200
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Nameethyl 5,6,8-trifluoro-4-(methylamino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(F)cc(F)c(F)c2c1NC
InChIInChI=1S/C13H11F3N2O2/c1-3-20-13(19)6-5-18-12-8(15)4-7(14)10(16)9(12)11(6)17-2/h4-5H,3H2,1-2H3,(H,17,18)
InChIKeyJSQQPPURIYUGBY-UHFFFAOYSA-N
XLogP2.87
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(ethylamino)-5,6,8-trifluoroquinoline-3-carboxylate
CID 62809371
methyl 5,8-difluoro-6-methyl-4-(methylamino)quinoline-3-carboxylate
CID 103587309
ethyl 4-amino-5,8-difluoro-6-methylquinoline-3-carboxylate
CID 103587307
ethyl 5-bromo-4-chloro-6,8-difluoroquinoline-3-carboxylate
CID 102854004
methyl 4-amino-5,6,8-trifluoroquinoline-3-carboxylate
CID 102614880
methyl 6-bromo-5-fluoro-8-methyl-4-(methylamino)quinoline-3-carboxylate
CID 102614924
ethyl 6-bromo-5,7-dimethyl-4-(methylamino)quinoline-3-carboxylate
CID 107578642
ethyl 8-chloro-5-methoxy-4-(methylamino)quinoline-3-carboxylate
CID 62191865
ethyl 6,8-difluoro-4-(propylamino)quinoline-3-carboxylate
CID 63486440
ethyl 8-methoxy-6-methyl-4-(methylamino)quinoline-3-carboxylate
CID 54773049
ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate
CID 17040076
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684

Frequently Asked Questions

What is the IUPAC name of ethyl 5,6,8-trifluoro-4-(methylamino)quinoline-3-carboxylate?
The IUPAC name of ethyl 5,6,8-trifluoro-4-(methylamino)quinoline-3-carboxylate (CID 62809200) is ethyl 5,6,8-trifluoro-4-(methylamino)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 5,6,8-trifluoro-4-(methylamino)quinoline-3-carboxylate?
The canonical SMILES for ethyl 5,6,8-trifluoro-4-(methylamino)quinoline-3-carboxylate is CCOC(=O)c1cnc2c(F)cc(F)c(F)c2c1NC.
What is the InChIKey of ethyl 5,6,8-trifluoro-4-(methylamino)quinoline-3-carboxylate?
The InChIKey is JSQQPPURIYUGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-3-20-13(19)6-5-18-12-8(15)4-7(14)10(16)9(12)11(6)17-2/h4-5H,3H2,1-2H3,(H,17,18).
What are the key properties of ethyl 5,6,8-trifluoro-4-(methylamino)quinoline-3-carboxylate?
ethyl 5,6,8-trifluoro-4-(methylamino)quinoline-3-carboxylate has a molecular weight of 284.24 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6,8-trifluoro-4-(methylamino)quinoline-3-carboxylate is sourced from PubChem (CID 62809200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).