ethyl 4-(ethylamino)-5,6,8-trifluoroquinoline-3-carboxylate

C14H13F3N2O2 — CID 62809371

IUPACethyl 4-(ethylamino)-5,6,8-trifluoroquinoline-3-carboxylate
SMILESCCNc1c(C(=O)OCC)cnc2c(F)cc(F)c(F)c12
InChIInChI=1S/C14H13F3N2O2/c1-3-18-12-7(14(20)21-4-2)6-19-13-9(16)5-8(15)11(17)10(12)13/h5-6H,3-4H2,1-2H3,(H,18,19)
InChIKeyQKKYXSREWLGSHD-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.26
Rot. Bonds4

About ethyl 4-(ethylamino)-5,6,8-trifluoroquinoline-3-carboxylate

ethyl 4-(ethylamino)-5,6,8-trifluoroquinoline-3-carboxylate (PubChem CID 62809371) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is ethyl 4-(ethylamino)-5,6,8-trifluoroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(ethylamino)-5,6,8-trifluoroquinoline-3-carboxylate
PubChem CID62809371
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Nameethyl 4-(ethylamino)-5,6,8-trifluoroquinoline-3-carboxylate
SMILESCCNc1c(C(=O)OCC)cnc2c(F)cc(F)c(F)c12
InChIInChI=1S/C14H13F3N2O2/c1-3-18-12-7(14(20)21-4-2)6-19-13-9(16)5-8(15)11(17)10(12)13/h5-6H,3-4H2,1-2H3,(H,18,19)
InChIKeyQKKYXSREWLGSHD-UHFFFAOYSA-N
XLogP3.26
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.26
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 5,6,8-trifluoro-4-(methylamino)quinoline-3-carboxylate
CID 62809200
ethyl 8-chloro-4-(ethylamino)-6-fluoroquinoline-3-carboxylate
CID 63486784
ethyl 4-amino-5,8-difluoro-6-methylquinoline-3-carboxylate
CID 103587307
ethyl 5-chloro-4-(ethylamino)-8-methylquinoline-3-carboxylate
CID 63484840
ethyl 5-bromo-4-chloro-6,8-difluoroquinoline-3-carboxylate
CID 102854004
ethyl 6,8-difluoro-4-(propylamino)quinoline-3-carboxylate
CID 63486440
ethyl 5-bromo-8-chloro-4-(ethylamino)quinoline-3-carboxylate
CID 63486785
methyl 4-amino-5,6,8-trifluoroquinoline-3-carboxylate
CID 102614880
methyl 5,8-difluoro-6-methyl-4-(methylamino)quinoline-3-carboxylate
CID 103587309
ethyl 8-chloro-4-(ethylamino)-6-methylquinoline-3-carboxylate
CID 63486779
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 4-(ethylamino)-5,6,8-trifluoroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(ethylamino)-5,6,8-trifluoroquinoline-3-carboxylate (CID 62809371) is ethyl 4-(ethylamino)-5,6,8-trifluoroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(ethylamino)-5,6,8-trifluoroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(ethylamino)-5,6,8-trifluoroquinoline-3-carboxylate is CCNc1c(C(=O)OCC)cnc2c(F)cc(F)c(F)c12.
What is the InChIKey of ethyl 4-(ethylamino)-5,6,8-trifluoroquinoline-3-carboxylate?
The InChIKey is QKKYXSREWLGSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-3-18-12-7(14(20)21-4-2)6-19-13-9(16)5-8(15)11(17)10(12)13/h5-6H,3-4H2,1-2H3,(H,18,19).
What are the key properties of ethyl 4-(ethylamino)-5,6,8-trifluoroquinoline-3-carboxylate?
ethyl 4-(ethylamino)-5,6,8-trifluoroquinoline-3-carboxylate has a molecular weight of 298.26 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(ethylamino)-5,6,8-trifluoroquinoline-3-carboxylate is sourced from PubChem (CID 62809371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).