ethyl 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate

C20H13F6NO2S — CID 54568173

IUPACethyl 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13F6NO2S/c1-2-29-18(28)15-10-27-16-7-6-12(20(24,25)26)9-14(16)17(15)30-13-5-3-4-11(8-13)19(21,22)23/h3-10H,2H2,1H3
InChIKeyZVIFXBQCTIAXLA-UHFFFAOYSA-N
MW445.38 g/mol
LogP6.60
Rot. Bonds4

About ethyl 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate

ethyl 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate (PubChem CID 54568173) has the molecular formula C20H13F6NO2S and a molecular weight of 445.38 g/mol. Its IUPAC name is ethyl 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate
PubChem CID54568173
Molecular FormulaC20H13F6NO2S
Molecular Weight445.38 g/mol
Exact Mass445.06
IUPAC Nameethyl 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13F6NO2S/c1-2-29-18(28)15-10-27-16-7-6-12(20(24,25)26)9-14(16)17(15)30-13-5-3-4-11(8-13)19(21,22)23/h3-10H,2H2,1H3
InChIKeyZVIFXBQCTIAXLA-UHFFFAOYSA-N
XLogP6.60
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 59205201
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate
CID 1474616
diethyl 4-aminoquinoline-3,6-dicarboxylate
CID 17028175
ethyl 2-[3-(trifluoromethyl)phenoxy]benzoate
CID 133061108
ethyl 2-quinolin-4-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 162537232
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
ethyl 3-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate
CID 23465079
ethyl 4-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-6-(trifluoromethyl)quinoline-3-carboxylate
CID 21283405
ethyl 4-[4-(3-morpholin-4-ylpropoxy)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate
CID 122193391
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate
CID 91876377

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate?
The IUPAC name of ethyl 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate (CID 54568173) is ethyl 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate?
The InChIKey is ZVIFXBQCTIAXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6NO2S/c1-2-29-18(28)15-10-27-16-7-6-12(20(24,25)26)9-14(16)17(15)30-13-5-3-4-11(8-13)19(21,22)23/h3-10H,2H2,1H3.
What are the key properties of ethyl 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate?
ethyl 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate has a molecular weight of 445.38 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate is sourced from PubChem (CID 54568173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).