[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)quinoline-3-carboxylate

C21H16F4N2O3 — CID 24657854

IUPAC[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1cnc2ccccc2c1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C21H16F4N2O3/c1-2-27(14-9-7-13(22)8-10-14)18(28)12-30-20(29)16-11-26-17-6-4-3-5-15(17)19(16)21(23,24)25/h3-11H,2,12H2,1H3
InChIKeyKOKDIBBGTGRQDW-UHFFFAOYSA-N
MW420.36 g/mol
LogP4.60
Rot. Bonds5

About [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)quinoline-3-carboxylate

[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 24657854) has the molecular formula C21H16F4N2O3 and a molecular weight of 420.36 g/mol. Its IUPAC name is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID24657854
Molecular FormulaC21H16F4N2O3
Molecular Weight420.36 g/mol
Exact Mass420.11
IUPAC Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1cnc2ccccc2c1C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C21H16F4N2O3/c1-2-27(14-9-7-13(22)8-10-14)18(28)12-30-20(29)16-11-26-17-6-4-3-5-15(17)19(16)21(23,24)25/h3-11H,2,12H2,1H3
InChIKeyKOKDIBBGTGRQDW-UHFFFAOYSA-N
XLogP4.60
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)quinoline-3-carboxylate (CID 24657854) is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)quinoline-3-carboxylate is CCN(C(=O)COC(=O)c1cnc2ccccc2c1C(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is KOKDIBBGTGRQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O3/c1-2-27(14-9-7-13(22)8-10-14)18(28)12-30-20(29)16-11-26-17-6-4-3-5-15(17)19(16)21(23,24)25/h3-11H,2,12H2,1H3.
What are the key properties of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)quinoline-3-carboxylate?
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 420.36 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 24657854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).