2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]pyridine;methane

C35H40F6N2OS — CID 159903050

IUPAC2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]pyridine;methane
SMILESC.Cc1ccc(OC(F)(F)F)cc1-c1cccc(C(C)(C)C)n1.Cc1ccc(SC(F)(F)F)cc1-c1cccc(C(C)(C)C)n1
InChIInChI=1S/C17H18F3NO.C17H18F3NS.CH4/c2*1-11-8-9-12(22-17(18,19)20)10-13(11)14-6-5-7-15(21-14)16(2,3)4;/h2*5-10H,1-4H3;1H4
InChIKeyNWEZSOGVNHXSNB-UHFFFAOYSA-N
MW650.77 g/mol
LogP11.86
Rot. Bonds4

About 2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]pyridine;methane

2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]pyridine;methane (PubChem CID 159903050) has the molecular formula C35H40F6N2OS and a molecular weight of 650.77 g/mol. Its IUPAC name is 2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]pyridine;methane.

Molecular Properties

Compound Name2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]pyridine;methane
PubChem CID159903050
Molecular FormulaC35H40F6N2OS
Molecular Weight650.77 g/mol
Exact Mass650.28
IUPAC Name2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]pyridine;methane
SMILESC.Cc1ccc(OC(F)(F)F)cc1-c1cccc(C(C)(C)C)n1.Cc1ccc(SC(F)(F)F)cc1-c1cccc(C(C)(C)C)n1
InChIInChI=1S/C17H18F3NO.C17H18F3NS.CH4/c2*1-11-8-9-12(22-17(18,19)20)10-13(11)14-6-5-7-15(21-14)16(2,3)4;/h2*5-10H,1-4H3;1H4
InChIKeyNWEZSOGVNHXSNB-UHFFFAOYSA-N
XLogP11.86
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.77
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]pyridine;methane?
The IUPAC name of 2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]pyridine;methane (CID 159903050) is 2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]pyridine;methane.
What is the SMILES notation for 2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]pyridine;methane?
The canonical SMILES for 2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]pyridine;methane is C.Cc1ccc(OC(F)(F)F)cc1-c1cccc(C(C)(C)C)n1.Cc1ccc(SC(F)(F)F)cc1-c1cccc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]pyridine;methane?
The InChIKey is NWEZSOGVNHXSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO.C17H18F3NS.CH4/c2*1-11-8-9-12(22-17(18,19)20)10-13(11)14-6-5-7-15(21-14)16(2,3)4;/h2*5-10H,1-4H3;1H4.
What are the key properties of 2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]pyridine;methane?
2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]pyridine;methane has a molecular weight of 650.77 g/mol, XLogP of 11.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]pyridine;methane is sourced from PubChem (CID 159903050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).