ethyl 4-(2-chloro-4-fluoroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate

C19H13ClF4N2O2 — CID 22333847

IUPACethyl 4-(2-chloro-4-fluoroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccc(F)cc1Cl
InChIInChI=1S/C19H13ClF4N2O2/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(21)8-14(15)20/h3-9H,2H2,1H3,(H,25,26)
InChIKeyOBVKHBRDWYRWLG-UHFFFAOYSA-N
MW412.77 g/mol
LogP5.97
Rot. Bonds4

About ethyl 4-(2-chloro-4-fluoroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-(2-chloro-4-fluoroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 22333847) has the molecular formula C19H13ClF4N2O2 and a molecular weight of 412.77 g/mol. Its IUPAC name is ethyl 4-(2-chloro-4-fluoroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-4-fluoroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID22333847
Molecular FormulaC19H13ClF4N2O2
Molecular Weight412.77 g/mol
Exact Mass412.06
IUPAC Nameethyl 4-(2-chloro-4-fluoroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccc(F)cc1Cl
InChIInChI=1S/C19H13ClF4N2O2/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(21)8-14(15)20/h3-9H,2H2,1H3,(H,25,26)
InChIKeyOBVKHBRDWYRWLG-UHFFFAOYSA-N
XLogP5.97
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.77
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-4-fluoroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-4-fluoroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate (CID 22333847) is ethyl 4-(2-chloro-4-fluoroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-4-fluoroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-4-fluoroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccc(F)cc1Cl.
What is the InChIKey of ethyl 4-(2-chloro-4-fluoroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is OBVKHBRDWYRWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF4N2O2/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(21)8-14(15)20/h3-9H,2H2,1H3,(H,25,26).
What are the key properties of ethyl 4-(2-chloro-4-fluoroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-(2-chloro-4-fluoroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 412.77 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-4-fluoroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 22333847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).