3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-(trifluoromethyl)pyridine

C16H12F8N2O3S — CID 122467205

IUPAC3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-(trifluoromethyl)pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ccc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C16H12F8N2O3S/c1-2-30(27,28)12-5-9(15(19,20)21)6-26-13(12)11-4-3-10(7-25-11)29-8-14(17,18)16(22,23)24/h3-7H,2,8H2,1H3
InChIKeyRXNVRAOQTVZSKU-UHFFFAOYSA-N
MW464.33 g/mol
LogP4.53
Rot. Bonds6

About 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-(trifluoromethyl)pyridine

3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-(trifluoromethyl)pyridine (PubChem CID 122467205) has the molecular formula C16H12F8N2O3S and a molecular weight of 464.33 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-(trifluoromethyl)pyridine
PubChem CID122467205
Molecular FormulaC16H12F8N2O3S
Molecular Weight464.33 g/mol
Exact Mass464.04
IUPAC Name3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-(trifluoromethyl)pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ccc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C16H12F8N2O3S/c1-2-30(27,28)12-5-9(15(19,20)21)6-26-13(12)11-4-3-10(7-25-11)29-8-14(17,18)16(22,23)24/h3-7H,2,8H2,1H3
InChIKeyRXNVRAOQTVZSKU-UHFFFAOYSA-N
XLogP4.53
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-(trifluoromethyl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-(trifluoromethyl)pyridine (CID 122467205) is 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-(trifluoromethyl)pyridine is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ccc(OCC(F)(F)C(F)(F)F)cn1.
What is the InChIKey of 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-(trifluoromethyl)pyridine?
The InChIKey is RXNVRAOQTVZSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F8N2O3S/c1-2-30(27,28)12-5-9(15(19,20)21)6-26-13(12)11-4-3-10(7-25-11)29-8-14(17,18)16(22,23)24/h3-7H,2,8H2,1H3.
What are the key properties of 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-(trifluoromethyl)pyridine?
3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-(trifluoromethyl)pyridine has a molecular weight of 464.33 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 122467205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).