ethyl 6-(trifluoromethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]quinoline-2-carboxylate

C21H16F6N2O2 — CID 87656767

IUPACethyl 6-(trifluoromethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(NCc2ccccc2C(F)(F)F)c2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C21H16F6N2O2/c1-2-31-19(30)18-10-17(14-9-13(20(22,23)24)7-8-16(14)29-18)28-11-12-5-3-4-6-15(12)21(25,26)27/h3-10H,2,11H2,1H3,(H,28,29)
InChIKeyNQJPHBHQFBLIRD-UHFFFAOYSA-N
MW442.36 g/mol
LogP6.06
Rot. Bonds5

About ethyl 6-(trifluoromethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]quinoline-2-carboxylate

ethyl 6-(trifluoromethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]quinoline-2-carboxylate (PubChem CID 87656767) has the molecular formula C21H16F6N2O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is ethyl 6-(trifluoromethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(trifluoromethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]quinoline-2-carboxylate
PubChem CID87656767
Molecular FormulaC21H16F6N2O2
Molecular Weight442.36 g/mol
Exact Mass442.11
IUPAC Nameethyl 6-(trifluoromethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(NCc2ccccc2C(F)(F)F)c2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C21H16F6N2O2/c1-2-31-19(30)18-10-17(14-9-13(20(22,23)24)7-8-16(14)29-18)28-11-12-5-3-4-6-15(12)21(25,26)27/h3-10H,2,11H2,1H3,(H,28,29)
InChIKeyNQJPHBHQFBLIRD-UHFFFAOYSA-N
XLogP6.06
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.36
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(trifluoromethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]quinoline-2-carboxylate?
The IUPAC name of ethyl 6-(trifluoromethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]quinoline-2-carboxylate (CID 87656767) is ethyl 6-(trifluoromethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 6-(trifluoromethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]quinoline-2-carboxylate?
The canonical SMILES for ethyl 6-(trifluoromethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]quinoline-2-carboxylate is CCOC(=O)c1cc(NCc2ccccc2C(F)(F)F)c2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of ethyl 6-(trifluoromethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]quinoline-2-carboxylate?
The InChIKey is NQJPHBHQFBLIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N2O2/c1-2-31-19(30)18-10-17(14-9-13(20(22,23)24)7-8-16(14)29-18)28-11-12-5-3-4-6-15(12)21(25,26)27/h3-10H,2,11H2,1H3,(H,28,29).
What are the key properties of ethyl 6-(trifluoromethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]quinoline-2-carboxylate?
ethyl 6-(trifluoromethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]quinoline-2-carboxylate has a molecular weight of 442.36 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(trifluoromethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]quinoline-2-carboxylate is sourced from PubChem (CID 87656767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).