ethyl 4-chloro-8-(trifluoromethoxy)quinoline-3-carboxylate

C13H9ClF3NO3 — CID 29272013

IUPACethyl 4-chloro-8-(trifluoromethoxy)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(OC(F)(F)F)cccc2c1Cl
InChIInChI=1S/C13H9ClF3NO3/c1-2-20-12(19)8-6-18-11-7(10(8)14)4-3-5-9(11)21-13(15,16)17/h3-6H,2H2,1H3
InChIKeyXDUCCTPHMSLSKV-UHFFFAOYSA-N
MW319.67 g/mol
LogP3.96
Rot. Bonds3

About ethyl 4-chloro-8-(trifluoromethoxy)quinoline-3-carboxylate

ethyl 4-chloro-8-(trifluoromethoxy)quinoline-3-carboxylate (PubChem CID 29272013) has the molecular formula C13H9ClF3NO3 and a molecular weight of 319.67 g/mol. Its IUPAC name is ethyl 4-chloro-8-(trifluoromethoxy)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-8-(trifluoromethoxy)quinoline-3-carboxylate
PubChem CID29272013
Molecular FormulaC13H9ClF3NO3
Molecular Weight319.67 g/mol
Exact Mass319.02
IUPAC Nameethyl 4-chloro-8-(trifluoromethoxy)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(OC(F)(F)F)cccc2c1Cl
InChIInChI=1S/C13H9ClF3NO3/c1-2-20-12(19)8-6-18-11-7(10(8)14)4-3-5-9(11)21-13(15,16)17/h3-6H,2H2,1H3
InChIKeyXDUCCTPHMSLSKV-UHFFFAOYSA-N
XLogP3.96
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-amino-8-(trifluoromethoxy)quinoline-3-carboxylate
CID 62188335
ethyl 4,8-dichloroquinoline-3-carboxylate
CID 728974
ethyl 4-chloro-8-iodoquinoline-3-carboxylate
CID 11792955
ethyl 4-(cyclopentylamino)-8-(trifluoromethoxy)quinoline-3-carboxylate
CID 67250210
ethyl 4-chloro-8-phenylquinoline-3-carboxylate
CID 18549723
ethyl 4-chloro-5,8-difluoroquinoline-3-carboxylate
CID 17040076
ethyl 4-methoxy-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134679107
ethyl 4-bromo-8-chloroquinoline-3-carboxylate
CID 17040074
ethyl 6-bromo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 171029000
methyl 4-chloro-8-ethylquinoline-3-carboxylate
CID 102614374
ethyl 4-chloro-6,8-dimethylquinoline-3-carboxylate
CID 3352918
ethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate
CID 134644964

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-8-(trifluoromethoxy)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-chloro-8-(trifluoromethoxy)quinoline-3-carboxylate (CID 29272013) is ethyl 4-chloro-8-(trifluoromethoxy)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-8-(trifluoromethoxy)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-8-(trifluoromethoxy)quinoline-3-carboxylate is CCOC(=O)c1cnc2c(OC(F)(F)F)cccc2c1Cl.
What is the InChIKey of ethyl 4-chloro-8-(trifluoromethoxy)quinoline-3-carboxylate?
The InChIKey is XDUCCTPHMSLSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO3/c1-2-20-12(19)8-6-18-11-7(10(8)14)4-3-5-9(11)21-13(15,16)17/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-chloro-8-(trifluoromethoxy)quinoline-3-carboxylate?
ethyl 4-chloro-8-(trifluoromethoxy)quinoline-3-carboxylate has a molecular weight of 319.67 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-8-(trifluoromethoxy)quinoline-3-carboxylate is sourced from PubChem (CID 29272013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).