4-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-6-[3-(trifluoromethylsulfanyl)propoxy]pyridine

C16H14F6N2O2S — CID 18620482

IUPAC4-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-6-[3-(trifluoromethylsulfanyl)propoxy]pyridine
SMILESCc1cc(OCCCSC(F)(F)F)nc(Oc2ccnc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H14F6N2O2S/c1-10-7-13(25-5-2-6-27-16(20,21)22)24-14(8-10)26-11-3-4-23-12(9-11)15(17,18)19/h3-4,7-9H,2,5-6H2,1H3
InChIKeyJCXFHGUEJKFECS-UHFFFAOYSA-N
MW412.36 g/mol
LogP5.62
Rot. Bonds7

About 4-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-6-[3-(trifluoromethylsulfanyl)propoxy]pyridine

4-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-6-[3-(trifluoromethylsulfanyl)propoxy]pyridine (PubChem CID 18620482) has the molecular formula C16H14F6N2O2S and a molecular weight of 412.36 g/mol. Its IUPAC name is 4-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-6-[3-(trifluoromethylsulfanyl)propoxy]pyridine.

Molecular Properties

Compound Name4-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-6-[3-(trifluoromethylsulfanyl)propoxy]pyridine
PubChem CID18620482
Molecular FormulaC16H14F6N2O2S
Molecular Weight412.36 g/mol
Exact Mass412.07
IUPAC Name4-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-6-[3-(trifluoromethylsulfanyl)propoxy]pyridine
SMILESCc1cc(OCCCSC(F)(F)F)nc(Oc2ccnc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H14F6N2O2S/c1-10-7-13(25-5-2-6-27-16(20,21)22)24-14(8-10)26-11-3-4-23-12(9-11)15(17,18)19/h3-4,7-9H,2,5-6H2,1H3
InChIKeyJCXFHGUEJKFECS-UHFFFAOYSA-N
XLogP5.62
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.36
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-6-[3-(trifluoromethylsulfanyl)propoxy]pyridine?
The IUPAC name of 4-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-6-[3-(trifluoromethylsulfanyl)propoxy]pyridine (CID 18620482) is 4-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-6-[3-(trifluoromethylsulfanyl)propoxy]pyridine.
What is the SMILES notation for 4-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-6-[3-(trifluoromethylsulfanyl)propoxy]pyridine?
The canonical SMILES for 4-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-6-[3-(trifluoromethylsulfanyl)propoxy]pyridine is Cc1cc(OCCCSC(F)(F)F)nc(Oc2ccnc(C(F)(F)F)c2)c1.
What is the InChIKey of 4-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-6-[3-(trifluoromethylsulfanyl)propoxy]pyridine?
The InChIKey is JCXFHGUEJKFECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6N2O2S/c1-10-7-13(25-5-2-6-27-16(20,21)22)24-14(8-10)26-11-3-4-23-12(9-11)15(17,18)19/h3-4,7-9H,2,5-6H2,1H3.
What are the key properties of 4-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-6-[3-(trifluoromethylsulfanyl)propoxy]pyridine?
4-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-6-[3-(trifluoromethylsulfanyl)propoxy]pyridine has a molecular weight of 412.36 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-6-[3-(trifluoromethylsulfanyl)propoxy]pyridine is sourced from PubChem (CID 18620482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).