ethyl 4,6-dichloro-7-(trifluoromethyl)quinoline-3-carboxylate

C13H8Cl2F3NO2 — CID 66487307

IUPACethyl 4,6-dichloro-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)c(Cl)cc2c1Cl
InChIInChI=1S/C13H8Cl2F3NO2/c1-2-21-12(20)7-5-19-10-4-8(13(16,17)18)9(14)3-6(10)11(7)15/h3-5H,2H2,1H3
InChIKeyNIHJXGAANWFQBX-UHFFFAOYSA-N
MW338.11 g/mol
LogP4.74
Rot. Bonds2

About ethyl 4,6-dichloro-7-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4,6-dichloro-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 66487307) has the molecular formula C13H8Cl2F3NO2 and a molecular weight of 338.11 g/mol. Its IUPAC name is ethyl 4,6-dichloro-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-dichloro-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID66487307
Molecular FormulaC13H8Cl2F3NO2
Molecular Weight338.11 g/mol
Exact Mass336.99
IUPAC Nameethyl 4,6-dichloro-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)c(Cl)cc2c1Cl
InChIInChI=1S/C13H8Cl2F3NO2/c1-2-21-12(20)7-5-19-10-4-8(13(16,17)18)9(14)3-6(10)11(7)15/h3-5H,2H2,1H3
InChIKeyNIHJXGAANWFQBX-UHFFFAOYSA-N
XLogP4.74
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.11
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-chloro-7-fluoro-6-methoxyquinoline-3-carboxylate
CID 22136427
ethyl 4-amino-6-chloro-7-fluoroquinoline-3-carboxylate
CID 103996712
ethyl 4-chloro-7-hydroxyquinoline-3-carboxylate
CID 135735505
ethyl 6-bromo-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 150234989
ethyl 4-chloro-6-propylquinoline-3-carboxylate
CID 30058351
ethyl 4-chloro-6-(dimethylamino)quinoline-3-carboxylate
CID 43617132
ethyl 6-amino-4-(trifluoromethyl)pyridine-3-carboxylate
CID 53404700
ethyl 6-bromo-4-(cyclopropylamino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 151614277
ethyl 4-chloro-6-pyrrolidin-1-ylquinoline-3-carboxylate
CID 63180358
ethyl 2-chloro-3-fluoro-4-(trifluoromethyl)benzoate
CID 146277617
ethyl 4,8-dichloroquinoline-3-carboxylate
CID 728974
ethyl 4-chloro-6,8-dimethylquinoline-3-carboxylate
CID 3352918

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-dichloro-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4,6-dichloro-7-(trifluoromethyl)quinoline-3-carboxylate (CID 66487307) is ethyl 4,6-dichloro-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4,6-dichloro-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4,6-dichloro-7-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(C(F)(F)F)c(Cl)cc2c1Cl.
What is the InChIKey of ethyl 4,6-dichloro-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is NIHJXGAANWFQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3NO2/c1-2-21-12(20)7-5-19-10-4-8(13(16,17)18)9(14)3-6(10)11(7)15/h3-5H,2H2,1H3.
What are the key properties of ethyl 4,6-dichloro-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4,6-dichloro-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 338.11 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-dichloro-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 66487307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).