3-(2-methoxyethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine

C16H16F3NO4S — CID 18797555

IUPAC3-(2-methoxyethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine
SMILESCOCCOc1cc(C(F)(F)F)cnc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H16F3NO4S/c1-23-6-7-24-14-9-12(16(17,18)19)10-20-15(14)11-4-3-5-13(8-11)25(2,21)22/h3-5,8-10H,6-7H2,1-2H3
InChIKeyYMCWMVMBJZQCSR-UHFFFAOYSA-N
MW375.37 g/mol
LogP3.20
Rot. Bonds6

About 3-(2-methoxyethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine

3-(2-methoxyethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine (PubChem CID 18797555) has the molecular formula C16H16F3NO4S and a molecular weight of 375.37 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-(2-methoxyethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine
PubChem CID18797555
Molecular FormulaC16H16F3NO4S
Molecular Weight375.37 g/mol
Exact Mass375.08
IUPAC Name3-(2-methoxyethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine
SMILESCOCCOc1cc(C(F)(F)F)cnc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H16F3NO4S/c1-23-6-7-24-14-9-12(16(17,18)19)10-20-15(14)11-4-3-5-13(8-11)25(2,21)22/h3-5,8-10H,6-7H2,1-2H3
InChIKeyYMCWMVMBJZQCSR-UHFFFAOYSA-N
XLogP3.20
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 53.20
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 3-(2-methoxyethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-(2-methoxyethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine (CID 18797555) is 3-(2-methoxyethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-(2-methoxyethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-(2-methoxyethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine is COCCOc1cc(C(F)(F)F)cnc1-c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 3-(2-methoxyethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine?
The InChIKey is YMCWMVMBJZQCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4S/c1-23-6-7-24-14-9-12(16(17,18)19)10-20-15(14)11-4-3-5-13(8-11)25(2,21)22/h3-5,8-10H,6-7H2,1-2H3.
What are the key properties of 3-(2-methoxyethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine?
3-(2-methoxyethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine has a molecular weight of 375.37 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 18797555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).