ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate

C12H8ClF2NO2 — CID 17040076

IUPACethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(F)ccc(F)c2c1Cl
InChIInChI=1S/C12H8ClF2NO2/c1-2-18-12(17)6-5-16-11-8(15)4-3-7(14)9(11)10(6)13/h3-5H,2H2,1H3
InChIKeyJMOVJUQPVAVONE-UHFFFAOYSA-N
MW271.65 g/mol
LogP3.34
Rot. Bonds2

About ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate

ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate (PubChem CID 17040076) has the molecular formula C12H8ClF2NO2 and a molecular weight of 271.65 g/mol. Its IUPAC name is ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate
PubChem CID17040076
Molecular FormulaC12H8ClF2NO2
Molecular Weight271.65 g/mol
Exact Mass271.02
IUPAC Nameethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(F)ccc(F)c2c1Cl
InChIInChI=1S/C12H8ClF2NO2/c1-2-18-12(17)6-5-16-11-8(15)4-3-7(14)9(11)10(6)13/h3-5H,2H2,1H3
InChIKeyJMOVJUQPVAVONE-UHFFFAOYSA-N
XLogP3.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.65
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-bromo-4-chloro-6,8-difluoroquinoline-3-carboxylate
CID 102854004
ethyl 4-chloro-5-iodo-8-methylquinoline-3-carboxylate
CID 114257610
methyl 4,8-dichloro-5-fluoroquinoline-3-carboxylate
CID 107528768
ethyl 4,8-dichloroquinoline-3-carboxylate
CID 728974
methyl 8-bromo-4-chloro-5-fluoroquinoline-3-carboxylate
CID 107627758
ethyl 4-chloro-8-iodoquinoline-3-carboxylate
CID 11792955
ethyl 4-chloro-6,8-dimethylquinoline-3-carboxylate
CID 3352918
ethyl 4-chloro-1-(2,6-difluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 146500521
ethyl 4-chloro-8-(trifluoromethoxy)quinoline-3-carboxylate
CID 29272013
ethyl 8-chloro-3-methylpyrido[2,3-b]pyrazine-7-carboxylate
CID 18342946
ethyl 4-amino-5,8-difluoro-6-methylquinoline-3-carboxylate
CID 103587307
ethyl 4-chloro-8-phenylquinoline-3-carboxylate
CID 18549723

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate (CID 17040076) is ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate is CCOC(=O)c1cnc2c(F)ccc(F)c2c1Cl.
What is the InChIKey of ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate?
The InChIKey is JMOVJUQPVAVONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2NO2/c1-2-18-12(17)6-5-16-11-8(15)4-3-7(14)9(11)10(6)13/h3-5H,2H2,1H3.
What are the key properties of ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate?
ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate has a molecular weight of 271.65 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate is sourced from PubChem (CID 17040076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).