5-methyl-1-oxido-2-(trifluoromethyl)pyridin-1-ium;5-methyl-2-(trifluoromethyl)pyridine

C14H12F6N2O — CID 161342771

IUPAC5-methyl-1-oxido-2-(trifluoromethyl)pyridin-1-ium;5-methyl-2-(trifluoromethyl)pyridine
SMILESCc1ccc(C(F)(F)F)[n+]([O-])c1.Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C7H6F3NO.C7H6F3N/c1-5-2-3-6(7(8,9)10)11(12)4-5;1-5-2-3-6(11-4-5)7(8,9)10/h2-4H,1H3;2-4H,1H3
InChIKeyVMWWFWGOKXASOQ-UHFFFAOYSA-N
MW338.25 g/mol
LogP4.06
Rot. Bonds

About 5-methyl-1-oxido-2-(trifluoromethyl)pyridin-1-ium;5-methyl-2-(trifluoromethyl)pyridine

5-methyl-1-oxido-2-(trifluoromethyl)pyridin-1-ium;5-methyl-2-(trifluoromethyl)pyridine (PubChem CID 161342771) has the molecular formula C14H12F6N2O and a molecular weight of 338.25 g/mol. Its IUPAC name is 5-methyl-1-oxido-2-(trifluoromethyl)pyridin-1-ium;5-methyl-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-methyl-1-oxido-2-(trifluoromethyl)pyridin-1-ium;5-methyl-2-(trifluoromethyl)pyridine
PubChem CID161342771
Molecular FormulaC14H12F6N2O
Molecular Weight338.25 g/mol
Exact Mass338.09
IUPAC Name5-methyl-1-oxido-2-(trifluoromethyl)pyridin-1-ium;5-methyl-2-(trifluoromethyl)pyridine
SMILESCc1ccc(C(F)(F)F)[n+]([O-])c1.Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C7H6F3NO.C7H6F3N/c1-5-2-3-6(7(8,9)10)11(12)4-5;1-5-2-3-6(11-4-5)7(8,9)10/h2-4H,1H3;2-4H,1H3
InChIKeyVMWWFWGOKXASOQ-UHFFFAOYSA-N
XLogP4.06
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Paraquat
CID 15939
5-Ethyl-2-methylpyridine
CID 7728
5,5'-Dimethyl-2,2'-bipyridyl
CID 15664
4,4'-Bipyridine
CID 11107
4,4'-Dimethyl-2,2'-bipyridine
CID 14338
2,3-Lutidine
CID 11420
2,3'-Bipyridine
CID 11389
2-Methyl-5-vinylpyridine
CID 8817
2,5-Dimethylpyridine
CID 11526
3-Picoline-N-oxide
CID 13858
2-Ethyl-5-methylpyridine
CID 519519
1,2-Di(2-pyridyl)ethylene
CID 5374802

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-oxido-2-(trifluoromethyl)pyridin-1-ium;5-methyl-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-methyl-1-oxido-2-(trifluoromethyl)pyridin-1-ium;5-methyl-2-(trifluoromethyl)pyridine (CID 161342771) is 5-methyl-1-oxido-2-(trifluoromethyl)pyridin-1-ium;5-methyl-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-methyl-1-oxido-2-(trifluoromethyl)pyridin-1-ium;5-methyl-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-methyl-1-oxido-2-(trifluoromethyl)pyridin-1-ium;5-methyl-2-(trifluoromethyl)pyridine is Cc1ccc(C(F)(F)F)[n+]([O-])c1.Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 5-methyl-1-oxido-2-(trifluoromethyl)pyridin-1-ium;5-methyl-2-(trifluoromethyl)pyridine?
The InChIKey is VMWWFWGOKXASOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO.C7H6F3N/c1-5-2-3-6(7(8,9)10)11(12)4-5;1-5-2-3-6(11-4-5)7(8,9)10/h2-4H,1H3;2-4H,1H3.
What are the key properties of 5-methyl-1-oxido-2-(trifluoromethyl)pyridin-1-ium;5-methyl-2-(trifluoromethyl)pyridine?
5-methyl-1-oxido-2-(trifluoromethyl)pyridin-1-ium;5-methyl-2-(trifluoromethyl)pyridine has a molecular weight of 338.25 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-oxido-2-(trifluoromethyl)pyridin-1-ium;5-methyl-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 161342771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).