ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate

C21H12F9NO2 — CID 59205201

IUPACethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H12F9NO2/c1-2-33-18(32)15-9-31-16-8-11(19(22,23)24)3-4-14(16)17(15)10-5-12(20(25,26)27)7-13(6-10)21(28,29)30/h3-9H,2H2,1H3
InChIKeyYLEVHFNEGYKVHW-UHFFFAOYSA-N
MW481.31 g/mol
LogP7.13
Rot. Bonds3

About ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 59205201) has the molecular formula C21H12F9NO2 and a molecular weight of 481.31 g/mol. Its IUPAC name is ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID59205201
Molecular FormulaC21H12F9NO2
Molecular Weight481.31 g/mol
Exact Mass481.07
IUPAC Nameethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H12F9NO2/c1-2-33-18(32)15-9-31-16-8-11(19(22,23)24)3-4-14(16)17(15)10-5-12(20(25,26)27)7-13(6-10)21(28,29)30/h3-9H,2H2,1H3
InChIKeyYLEVHFNEGYKVHW-UHFFFAOYSA-N
XLogP7.13
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.31
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Antrafenine
CID 68723
Methyl quinoline-6-carboxylate
CID 736812
Florifenine
CID 216222
Ethyl 6-fluoro-2-methyl-3-quinolinecarboxylate
CID 663463
2-Methylquinoline-3-carboxylic acid ethyl ester
CID 647634
Ethyl 4-((4-(diethylamino)phenyl)amino)-6-methylquinoline-3-carboxylate
CID 1568449
Ethyl 4-chlorobenzo[h]quinoline-3-carboxylate
CID 625232
Ethyl 5,8-difluoro-4-(phenylthio)quinoline-3-carboxylate
CID 2801017
Ethyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 710825
Methyl 2-methyl-4-phenyl-3-quinolinecarboxylate
CID 1215170
Ethyl 4-Chloroquinoline-3-carboxylate
CID 268963
Ethyl 2,4-dimethylquinoline-3-carboxylate
CID 2501158

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate (CID 59205201) is ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is YLEVHFNEGYKVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F9NO2/c1-2-33-18(32)15-9-31-16-8-11(19(22,23)24)3-4-14(16)17(15)10-5-12(20(25,26)27)7-13(6-10)21(28,29)30/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 481.31 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 59205201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).