ethyl 2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]-(2,2,2-trifluoroethyl)amino]acetate

C16H14F6N2O3 — CID 23648057

IUPACethyl 2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]-(2,2,2-trifluoroethyl)amino]acetate
SMILESCCOC(=O)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C16H14F6N2O3/c1-2-27-14(26)7-24(8-15(17,18)19)9-3-4-12-10(5-9)11(16(20,21)22)6-13(25)23-12/h3-6H,2,7-8H2,1H3,(H,23,25)
InChIKeyQTWPMOHCXRHUPV-UHFFFAOYSA-N
MW396.29 g/mol
LogP3.48
Rot. Bonds5

About ethyl 2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]-(2,2,2-trifluoroethyl)amino]acetate

ethyl 2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]-(2,2,2-trifluoroethyl)amino]acetate (PubChem CID 23648057) has the molecular formula C16H14F6N2O3 and a molecular weight of 396.29 g/mol. Its IUPAC name is ethyl 2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]-(2,2,2-trifluoroethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]-(2,2,2-trifluoroethyl)amino]acetate
PubChem CID23648057
Molecular FormulaC16H14F6N2O3
Molecular Weight396.29 g/mol
Exact Mass396.09
IUPAC Nameethyl 2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]-(2,2,2-trifluoroethyl)amino]acetate
SMILESCCOC(=O)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIInChI=1S/C16H14F6N2O3/c1-2-27-14(26)7-24(8-15(17,18)19)9-3-4-12-10(5-9)11(16(20,21)22)6-13(25)23-12/h3-6H,2,7-8H2,1H3,(H,23,25)
InChIKeyQTWPMOHCXRHUPV-UHFFFAOYSA-N
XLogP3.48
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]-(2,2,2-trifluoroethyl)amino]acetate?
The IUPAC name of ethyl 2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]-(2,2,2-trifluoroethyl)amino]acetate (CID 23648057) is ethyl 2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]-(2,2,2-trifluoroethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]-(2,2,2-trifluoroethyl)amino]acetate?
The canonical SMILES for ethyl 2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]-(2,2,2-trifluoroethyl)amino]acetate is CCOC(=O)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1.
What is the InChIKey of ethyl 2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]-(2,2,2-trifluoroethyl)amino]acetate?
The InChIKey is QTWPMOHCXRHUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6N2O3/c1-2-27-14(26)7-24(8-15(17,18)19)9-3-4-12-10(5-9)11(16(20,21)22)6-13(25)23-12/h3-6H,2,7-8H2,1H3,(H,23,25).
What are the key properties of ethyl 2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]-(2,2,2-trifluoroethyl)amino]acetate?
ethyl 2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]-(2,2,2-trifluoroethyl)amino]acetate has a molecular weight of 396.29 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]-(2,2,2-trifluoroethyl)amino]acetate is sourced from PubChem (CID 23648057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).