ethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate

C14H13F3N2O2 — CID 133368454

IUPACethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1NCC(F)F
InChIInChI=1S/C14H13F3N2O2/c1-2-21-14(20)10-6-18-11-4-3-8(15)5-9(11)13(10)19-7-12(16)17/h3-6,12H,2,7H2,1H3,(H,18,19)
InChIKeyIPJUDRGBDREZGC-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.23
Rot. Bonds5

About ethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate

ethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate (PubChem CID 133368454) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is ethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate
PubChem CID133368454
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Nameethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1NCC(F)F
InChIInChI=1S/C14H13F3N2O2/c1-2-21-14(20)10-6-18-11-4-3-8(15)5-9(11)13(10)19-7-12(16)17/h3-6,12H,2,7H2,1H3,(H,18,19)
InChIKeyIPJUDRGBDREZGC-UHFFFAOYSA-N
XLogP3.23
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
CID 732002
ethyl 6-fluoro-4-(furan-2-ylmethylamino)quinoline-3-carboxylate
CID 732004
ethyl 6-fluoro-4-[(4-methylsulfinylphenyl)methylamino]quinoline-3-carboxylate
CID 133368806
ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 992369
ethyl 6-ethoxy-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 705522
ethyl 4-(2-hydroxypropylamino)-6-methoxyquinoline-3-carboxylate
CID 2791600
ethyl 4-[[(2R)-2-hydroxypropyl]amino]-6-phenoxyquinoline-3-carboxylate
CID 1188199
diethyl 4-[2-(dimethylamino)ethylamino]quinoline-3,6-dicarboxylate
CID 1078338
ethyl 6-methoxy-4-(methylamino)quinoline-3-carboxylate
CID 46397911
ethyl 6-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]quinoline-3-carboxylate
CID 133388780
3-[[3,6-bis(ethoxycarbonyl)quinolin-4-yl]amino]propyl-dimethylazanium
CID 3354208
3-O-ethyl 6-O-methyl 4-[2-(dimethylamino)ethylamino]quinoline-3,6-dicarboxylate
CID 725474

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate (CID 133368454) is ethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(F)cc2c1NCC(F)F.
What is the InChIKey of ethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate?
The InChIKey is IPJUDRGBDREZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-2-21-14(20)10-6-18-11-4-3-8(15)5-9(11)13(10)19-7-12(16)17/h3-6,12H,2,7H2,1H3,(H,18,19).
What are the key properties of ethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate?
ethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate has a molecular weight of 298.26 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate is sourced from PubChem (CID 133368454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).