3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine

C14H11F8N3O2S — CID 168753793

IUPAC3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ncc(C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C14H11F8N3O2S/c1-3-28(26,27)8-4-7(13(17,18)19)5-23-10(8)11-24-6-9(25(11)2)12(15,16)14(20,21)22/h4-6H,3H2,1-2H3
InChIKeyLWTPJFFAAZTWJE-UHFFFAOYSA-N
MW437.31 g/mol
LogP3.95
Rot. Bonds4

About 3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine

3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine (PubChem CID 168753793) has the molecular formula C14H11F8N3O2S and a molecular weight of 437.31 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine
PubChem CID168753793
Molecular FormulaC14H11F8N3O2S
Molecular Weight437.31 g/mol
Exact Mass437.04
IUPAC Name3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ncc(C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C14H11F8N3O2S/c1-3-28(26,27)8-4-7(13(17,18)19)5-23-10(8)11-24-6-9(25(11)2)12(15,16)14(20,21)22/h4-6H,3H2,1-2H3
InChIKeyLWTPJFFAAZTWJE-UHFFFAOYSA-N
XLogP3.95
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.31
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-ethylsulfonyl-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine
CID 152558181
3-ethylsulfonyl-2-[5-(6-fluoro-3-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 129040706
3-ethylsulfonyl-2-[5-(2-fluoro-4-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 129040701
2-[5-(3-chlorophenyl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine
CID 129040689
3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine
CID 134306727
3-ethylsulfonyl-5-(3-fluoro-2-pyridinyl)-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine
CID 146516943
2-[3-ethylsulfonyl-5-(trimethoxymethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118570981
5-chloro-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 118581452
3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine
CID 145380726
6-cyclopropyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-c]pyridine
CID 118973507
5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-amine
CID 162493019
6-(difluoromethylsulfinyl)-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-c]pyridine
CID 137403869

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine (CID 168753793) is 3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ncc(C(F)(F)C(F)(F)F)n1C.
What is the InChIKey of 3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is LWTPJFFAAZTWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F8N3O2S/c1-3-28(26,27)8-4-7(13(17,18)19)5-23-10(8)11-24-6-9(25(11)2)12(15,16)14(20,21)22/h4-6H,3H2,1-2H3.
What are the key properties of 3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine?
3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 437.31 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 168753793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).