2,3,7-trimethyl-6-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]quinoline

C25H20F3NOS — CID 175209628

IUPAC2,3,7-trimethyl-6-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]quinoline
SMILESCc1cc2nc(C)c(C)cc2cc1-c1ccc(Sc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H20F3NOS/c1-15-12-19-14-23(16(2)13-24(19)29-17(15)3)18-4-8-21(9-5-18)31-22-10-6-20(7-11-22)30-25(26,27)28/h4-14H,1-3H3
InChIKeyQZADJZCUJKMJSJ-UHFFFAOYSA-N
MW439.50 g/mol
LogP7.88
Rot. Bonds4

About 2,3,7-trimethyl-6-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]quinoline

2,3,7-trimethyl-6-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]quinoline (PubChem CID 175209628) has the molecular formula C25H20F3NOS and a molecular weight of 439.50 g/mol. Its IUPAC name is 2,3,7-trimethyl-6-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]quinoline.

Molecular Properties

Compound Name2,3,7-trimethyl-6-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]quinoline
PubChem CID175209628
Molecular FormulaC25H20F3NOS
Molecular Weight439.50 g/mol
Exact Mass439.12
IUPAC Name2,3,7-trimethyl-6-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]quinoline
SMILESCc1cc2nc(C)c(C)cc2cc1-c1ccc(Sc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H20F3NOS/c1-15-12-19-14-23(16(2)13-24(19)29-17(15)3)18-4-8-21(9-5-18)31-22-10-6-20(7-11-22)30-25(26,27)28/h4-14H,1-3H3
InChIKeyQZADJZCUJKMJSJ-UHFFFAOYSA-N
XLogP7.88
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,7-trimethyl-6-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]quinoline?
The IUPAC name of 2,3,7-trimethyl-6-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]quinoline (CID 175209628) is 2,3,7-trimethyl-6-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]quinoline.
What is the SMILES notation for 2,3,7-trimethyl-6-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]quinoline?
The canonical SMILES for 2,3,7-trimethyl-6-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]quinoline is Cc1cc2nc(C)c(C)cc2cc1-c1ccc(Sc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2,3,7-trimethyl-6-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]quinoline?
The InChIKey is QZADJZCUJKMJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NOS/c1-15-12-19-14-23(16(2)13-24(19)29-17(15)3)18-4-8-21(9-5-18)31-22-10-6-20(7-11-22)30-25(26,27)28/h4-14H,1-3H3.
What are the key properties of 2,3,7-trimethyl-6-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]quinoline?
2,3,7-trimethyl-6-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]quinoline has a molecular weight of 439.50 g/mol, XLogP of 7.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7-trimethyl-6-[4-[4-(trifluoromethoxy)phenyl]sulfanylphenyl]quinoline is sourced from PubChem (CID 175209628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).