ethyl 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

C19H12Cl2F3NO2 — CID 631054

IUPACethyl 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C19H12Cl2F3NO2/c1-2-27-18(26)14-9-16(10-4-3-5-11(6-10)19(22,23)24)25-17-13(14)7-12(20)8-15(17)21/h3-9H,2H2,1H3
InChIKeyPZLAILUNQOQANU-UHFFFAOYSA-N
MW414.21 g/mol
LogP6.40
Rot. Bonds3

About ethyl 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

ethyl 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (PubChem CID 631054) has the molecular formula C19H12Cl2F3NO2 and a molecular weight of 414.21 g/mol. Its IUPAC name is ethyl 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
PubChem CID631054
Molecular FormulaC19H12Cl2F3NO2
Molecular Weight414.21 g/mol
Exact Mass413.02
IUPAC Nameethyl 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C19H12Cl2F3NO2/c1-2-27-18(26)14-9-16(10-4-3-5-11(6-10)19(22,23)24)25-17-13(14)7-12(20)8-15(17)21/h3-9H,2H2,1H3
InChIKeyPZLAILUNQOQANU-UHFFFAOYSA-N
XLogP6.40
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.21
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The IUPAC name of ethyl 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (CID 631054) is ethyl 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.
What is the SMILES notation for ethyl 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The canonical SMILES for ethyl 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is CCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2c(Cl)cc(Cl)cc12.
What is the InChIKey of ethyl 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The InChIKey is PZLAILUNQOQANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F3NO2/c1-2-27-18(26)14-9-16(10-4-3-5-11(6-10)19(22,23)24)25-17-13(14)7-12(20)8-15(17)21/h3-9H,2H2,1H3.
What are the key properties of ethyl 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
ethyl 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate has a molecular weight of 414.21 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 631054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).