ethyl 5,8-difluoro-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate

C19H12F5NO2S — CID 2801018

IUPACethyl 5,8-difluoro-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(F)ccc(F)c2c1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H12F5NO2S/c1-2-27-18(26)12-9-25-16-14(21)7-6-13(20)15(16)17(12)28-11-5-3-4-10(8-11)19(22,23)24/h3-9H,2H2,1H3
InChIKeyCFNDXJQYXJCRJZ-UHFFFAOYSA-N
MW413.37 g/mol
LogP5.86
Rot. Bonds4

About ethyl 5,8-difluoro-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate

ethyl 5,8-difluoro-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate (PubChem CID 2801018) has the molecular formula C19H12F5NO2S and a molecular weight of 413.37 g/mol. Its IUPAC name is ethyl 5,8-difluoro-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,8-difluoro-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate
PubChem CID2801018
Molecular FormulaC19H12F5NO2S
Molecular Weight413.37 g/mol
Exact Mass413.05
IUPAC Nameethyl 5,8-difluoro-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(F)ccc(F)c2c1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H12F5NO2S/c1-2-27-18(26)12-9-25-16-14(21)7-6-13(20)15(16)17(12)28-11-5-3-4-10(8-11)19(22,23)24/h3-9H,2H2,1H3
InChIKeyCFNDXJQYXJCRJZ-UHFFFAOYSA-N
XLogP5.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.37
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,8-difluoro-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate?
The IUPAC name of ethyl 5,8-difluoro-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate (CID 2801018) is ethyl 5,8-difluoro-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5,8-difluoro-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate?
The canonical SMILES for ethyl 5,8-difluoro-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate is CCOC(=O)c1cnc2c(F)ccc(F)c2c1Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 5,8-difluoro-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate?
The InChIKey is CFNDXJQYXJCRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5NO2S/c1-2-27-18(26)12-9-25-16-14(21)7-6-13(20)15(16)17(12)28-11-5-3-4-10(8-11)19(22,23)24/h3-9H,2H2,1H3.
What are the key properties of ethyl 5,8-difluoro-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate?
ethyl 5,8-difluoro-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate has a molecular weight of 413.37 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,8-difluoro-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate is sourced from PubChem (CID 2801018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).