ethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate

C21H16F6N2O2 — CID 162621200

IUPACethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2ccc(C(F)(F)F)cc2c1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16F6N2O2/c1-3-31-19(30)17-11(2)28-16-9-6-13(21(25,26)27)10-15(16)18(17)29-14-7-4-12(5-8-14)20(22,23)24/h4-10H,3H2,1-2H3,(H,28,29)
InChIKeyMYWDNPRHOGAVPU-UHFFFAOYSA-N
MW442.36 g/mol
LogP6.50
Rot. Bonds4

About ethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate

ethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate (PubChem CID 162621200) has the molecular formula C21H16F6N2O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is ethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate
PubChem CID162621200
Molecular FormulaC21H16F6N2O2
Molecular Weight442.36 g/mol
Exact Mass442.11
IUPAC Nameethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2ccc(C(F)(F)F)cc2c1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16F6N2O2/c1-3-31-19(30)17-11(2)28-16-9-6-13(21(25,26)27)10-15(16)18(17)29-14-7-4-12(5-8-14)20(22,23)24/h4-10H,3H2,1-2H3,(H,28,29)
InChIKeyMYWDNPRHOGAVPU-UHFFFAOYSA-N
XLogP6.50
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.36
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate?
The IUPAC name of ethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate (CID 162621200) is ethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate is CCOC(=O)c1c(C)nc2ccc(C(F)(F)F)cc2c1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate?
The InChIKey is MYWDNPRHOGAVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N2O2/c1-3-31-19(30)17-11(2)28-16-9-6-13(21(25,26)27)10-15(16)18(17)29-14-7-4-12(5-8-14)20(22,23)24/h4-10H,3H2,1-2H3,(H,28,29).
What are the key properties of ethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate?
ethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate has a molecular weight of 442.36 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate is sourced from PubChem (CID 162621200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).