2-(trifluoromethyl)-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylquinoline

C20H10F6N2S — CID 2823448

IUPAC2-(trifluoromethyl)-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylquinoline
SMILESFC(F)(F)c1cc(Sc2cc(C(F)(F)F)nc3ccccc23)c2ccccc2n1
InChIInChI=1S/C20H10F6N2S/c21-19(22,23)17-9-15(11-5-1-3-7-13(11)27-17)29-16-10-18(20(24,25)26)28-14-8-4-2-6-12(14)16/h1-10H
InChIKeyMZLPOWRSTHODSZ-UHFFFAOYSA-N
MW424.37 g/mol
LogP6.97
Rot. Bonds2

About 2-(trifluoromethyl)-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylquinoline

2-(trifluoromethyl)-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylquinoline (PubChem CID 2823448) has the molecular formula C20H10F6N2S and a molecular weight of 424.37 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylquinoline.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylquinoline
PubChem CID2823448
Molecular FormulaC20H10F6N2S
Molecular Weight424.37 g/mol
Exact Mass424.05
IUPAC Name2-(trifluoromethyl)-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylquinoline
SMILESFC(F)(F)c1cc(Sc2cc(C(F)(F)F)nc3ccccc23)c2ccccc2n1
InChIInChI=1S/C20H10F6N2S/c21-19(22,23)17-9-15(11-5-1-3-7-13(11)27-17)29-16-10-18(20(24,25)26)28-14-8-4-2-6-12(14)16/h1-10H
InChIKeyMZLPOWRSTHODSZ-UHFFFAOYSA-N
XLogP6.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.37
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylquinoline?
The IUPAC name of 2-(trifluoromethyl)-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylquinoline (CID 2823448) is 2-(trifluoromethyl)-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylquinoline.
What is the SMILES notation for 2-(trifluoromethyl)-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylquinoline?
The canonical SMILES for 2-(trifluoromethyl)-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylquinoline is FC(F)(F)c1cc(Sc2cc(C(F)(F)F)nc3ccccc23)c2ccccc2n1.
What is the InChIKey of 2-(trifluoromethyl)-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylquinoline?
The InChIKey is MZLPOWRSTHODSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F6N2S/c21-19(22,23)17-9-15(11-5-1-3-7-13(11)27-17)29-16-10-18(20(24,25)26)28-14-8-4-2-6-12(14)16/h1-10H.
What are the key properties of 2-(trifluoromethyl)-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylquinoline?
2-(trifluoromethyl)-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylquinoline has a molecular weight of 424.37 g/mol, XLogP of 6.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylquinoline is sourced from PubChem (CID 2823448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).