ethyl 4-(3-chloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate

C19H14ClF3N2O2 — CID 15997535

IUPACethyl 4-(3-chloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1cccc(Cl)c1
InChIInChI=1S/C19H14ClF3N2O2/c1-2-27-18(26)15-10-24-16-8-11(19(21,22)23)6-7-14(16)17(15)25-13-5-3-4-12(20)9-13/h3-10H,2H2,1H3,(H,24,25)
InChIKeyOGUKUEZMDADKON-UHFFFAOYSA-N
MW394.78 g/mol
LogP5.83
Rot. Bonds4

About ethyl 4-(3-chloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-(3-chloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 15997535) has the molecular formula C19H14ClF3N2O2 and a molecular weight of 394.78 g/mol. Its IUPAC name is ethyl 4-(3-chloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID15997535
Molecular FormulaC19H14ClF3N2O2
Molecular Weight394.78 g/mol
Exact Mass394.07
IUPAC Nameethyl 4-(3-chloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1cccc(Cl)c1
InChIInChI=1S/C19H14ClF3N2O2/c1-2-27-18(26)15-10-24-16-8-11(19(21,22)23)6-7-14(16)17(15)25-13-5-3-4-12(20)9-13/h3-10H,2H2,1H3,(H,24,25)
InChIKeyOGUKUEZMDADKON-UHFFFAOYSA-N
XLogP5.83
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.78
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(3-chloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate (CID 15997535) is ethyl 4-(3-chloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-chloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(3-chloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1cccc(Cl)c1.
What is the InChIKey of ethyl 4-(3-chloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is OGUKUEZMDADKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O2/c1-2-27-18(26)15-10-24-16-8-11(19(21,22)23)6-7-14(16)17(15)25-13-5-3-4-12(20)9-13/h3-10H,2H2,1H3,(H,24,25).
What are the key properties of ethyl 4-(3-chloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-(3-chloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 394.78 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 15997535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).