ethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate

C19H13Cl2F3N2O2 — CID 23477194

IUPACethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl2F3N2O2/c1-2-28-18(27)13-9-25-16-7-10(19(22,23)24)3-5-12(16)17(13)26-15-6-4-11(20)8-14(15)21/h3-9H,2H2,1H3,(H,25,26)
InChIKeyLHSGRLHLBRPPHN-UHFFFAOYSA-N
MW429.23 g/mol
LogP6.48
Rot. Bonds4

About ethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 23477194) has the molecular formula C19H13Cl2F3N2O2 and a molecular weight of 429.23 g/mol. Its IUPAC name is ethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID23477194
Molecular FormulaC19H13Cl2F3N2O2
Molecular Weight429.23 g/mol
Exact Mass428.03
IUPAC Nameethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl2F3N2O2/c1-2-28-18(27)13-9-25-16-7-10(19(22,23)24)3-5-12(16)17(13)26-15-6-4-11(20)8-14(15)21/h3-9H,2H2,1H3,(H,25,26)
InChIKeyLHSGRLHLBRPPHN-UHFFFAOYSA-N
XLogP6.48
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.23
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2,5-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477181
ethyl 4-(4-chloro-2-methoxy-5-methylanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 15992869
dimethyl 2-[[3-ethoxycarbonyl-7-(trifluoromethyl)quinolin-4-yl]amino]benzene-1,4-dicarboxylate
CID 23477154
ethyl 7-chloro-4-(3-chloroanilino)quinoline-3-carboxylate
CID 102267989
ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477202
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 59205201
ethyl 4-(4-aminoanilino)-6-chloroquinoline-3-carboxylate
CID 66715427
ethyl 4-(5-acetamido-2-chloroanilino)-6-chloroquinoline-3-carboxylate
CID 17016659
ethyl 4-amino-7-chloroquinoline-3-carboxylate
CID 609428
ethyl 6,8-dichloro-4-(5-chloro-2-methoxyanilino)quinoline-3-carboxylate
CID 23853494
ethyl 4-[3-(4-methylpiperidin-1-yl)propylamino]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 122174413
diethyl 4-(3,5-dichloroanilino)quinoline-3,6-dicarboxylate
CID 23878770

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate (CID 23477194) is ethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is LHSGRLHLBRPPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N2O2/c1-2-28-18(27)13-9-25-16-7-10(19(22,23)24)3-5-12(16)17(13)26-15-6-4-11(20)8-14(15)21/h3-9H,2H2,1H3,(H,25,26).
What are the key properties of ethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 429.23 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 23477194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).