5-(azetidin-3-yloxy)-2-(trifluoromethyl)pyridine;4-methylbenzenesulfonic acid

C16H17F3N2O4S — CID 174242581

IUPAC5-(azetidin-3-yloxy)-2-(trifluoromethyl)pyridine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.FC(F)(F)c1ccc(OC2CNC2)cn1
InChIInChI=1S/C9H9F3N2O.C7H8O3S/c10-9(11,12)8-2-1-6(5-14-8)15-7-3-13-4-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5,7,13H,3-4H2;2-5H,1H3,(H,8,9,10)
InChIKeyMOZQXUKBNIZLPB-UHFFFAOYSA-N
MW390.38 g/mol
LogP2.69
Rot. Bonds3

About 5-(azetidin-3-yloxy)-2-(trifluoromethyl)pyridine;4-methylbenzenesulfonic acid

5-(azetidin-3-yloxy)-2-(trifluoromethyl)pyridine;4-methylbenzenesulfonic acid (PubChem CID 174242581) has the molecular formula C16H17F3N2O4S and a molecular weight of 390.38 g/mol. Its IUPAC name is 5-(azetidin-3-yloxy)-2-(trifluoromethyl)pyridine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-(azetidin-3-yloxy)-2-(trifluoromethyl)pyridine;4-methylbenzenesulfonic acid
PubChem CID174242581
Molecular FormulaC16H17F3N2O4S
Molecular Weight390.38 g/mol
Exact Mass390.09
IUPAC Name5-(azetidin-3-yloxy)-2-(trifluoromethyl)pyridine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.FC(F)(F)c1ccc(OC2CNC2)cn1
InChIInChI=1S/C9H9F3N2O.C7H8O3S/c10-9(11,12)8-2-1-6(5-14-8)15-7-3-13-4-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5,7,13H,3-4H2;2-5H,1H3,(H,8,9,10)
InChIKeyMOZQXUKBNIZLPB-UHFFFAOYSA-N
XLogP2.69
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-yloxy)-2-(trifluoromethyl)pyridine;4-methylbenzenesulfonic acid?
The IUPAC name of 5-(azetidin-3-yloxy)-2-(trifluoromethyl)pyridine;4-methylbenzenesulfonic acid (CID 174242581) is 5-(azetidin-3-yloxy)-2-(trifluoromethyl)pyridine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 5-(azetidin-3-yloxy)-2-(trifluoromethyl)pyridine;4-methylbenzenesulfonic acid?
The canonical SMILES for 5-(azetidin-3-yloxy)-2-(trifluoromethyl)pyridine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.FC(F)(F)c1ccc(OC2CNC2)cn1.
What is the InChIKey of 5-(azetidin-3-yloxy)-2-(trifluoromethyl)pyridine;4-methylbenzenesulfonic acid?
The InChIKey is MOZQXUKBNIZLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O.C7H8O3S/c10-9(11,12)8-2-1-6(5-14-8)15-7-3-13-4-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5,7,13H,3-4H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 5-(azetidin-3-yloxy)-2-(trifluoromethyl)pyridine;4-methylbenzenesulfonic acid?
5-(azetidin-3-yloxy)-2-(trifluoromethyl)pyridine;4-methylbenzenesulfonic acid has a molecular weight of 390.38 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-yloxy)-2-(trifluoromethyl)pyridine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 174242581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).