5-methyl-2-pyridin-2-yl-3-(trifluoromethylsulfonyl)-4,5-dihydro-1,3-oxazol-3-ium

C10H10F3N2O3S+ — CID 134860472

IUPAC5-methyl-2-pyridin-2-yl-3-(trifluoromethylsulfonyl)-4,5-dihydro-1,3-oxazol-3-ium
SMILESCC1C[N+](S(=O)(=O)C(F)(F)F)=C(c2ccccn2)O1
InChIInChI=1S/C10H10F3N2O3S/c1-7-6-15(19(16,17)10(11,12)13)9(18-7)8-4-2-3-5-14-8/h2-5,7H,6H2,1H3/q+1
InChIKeyIAIAWYJJMDKHKW-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.11
Rot. Bonds2

About 5-methyl-2-pyridin-2-yl-3-(trifluoromethylsulfonyl)-4,5-dihydro-1,3-oxazol-3-ium

5-methyl-2-pyridin-2-yl-3-(trifluoromethylsulfonyl)-4,5-dihydro-1,3-oxazol-3-ium (PubChem CID 134860472) has the molecular formula C10H10F3N2O3S+ and a molecular weight of 295.26 g/mol. Its IUPAC name is 5-methyl-2-pyridin-2-yl-3-(trifluoromethylsulfonyl)-4,5-dihydro-1,3-oxazol-3-ium.

Molecular Properties

Compound Name5-methyl-2-pyridin-2-yl-3-(trifluoromethylsulfonyl)-4,5-dihydro-1,3-oxazol-3-ium
PubChem CID134860472
Molecular FormulaC10H10F3N2O3S+
Molecular Weight295.26 g/mol
Exact Mass295.04
IUPAC Name5-methyl-2-pyridin-2-yl-3-(trifluoromethylsulfonyl)-4,5-dihydro-1,3-oxazol-3-ium
SMILESCC1C[N+](S(=O)(=O)C(F)(F)F)=C(c2ccccn2)O1
InChIInChI=1S/C10H10F3N2O3S/c1-7-6-15(19(16,17)10(11,12)13)9(18-7)8-4-2-3-5-14-8/h2-5,7H,6H2,1H3/q+1
InChIKeyIAIAWYJJMDKHKW-UHFFFAOYSA-N
XLogP1.11
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-pyridin-2-yl-3-(trifluoromethylsulfonyl)-4,5-dihydro-1,3-oxazol-3-ium?
The IUPAC name of 5-methyl-2-pyridin-2-yl-3-(trifluoromethylsulfonyl)-4,5-dihydro-1,3-oxazol-3-ium (CID 134860472) is 5-methyl-2-pyridin-2-yl-3-(trifluoromethylsulfonyl)-4,5-dihydro-1,3-oxazol-3-ium.
What is the SMILES notation for 5-methyl-2-pyridin-2-yl-3-(trifluoromethylsulfonyl)-4,5-dihydro-1,3-oxazol-3-ium?
The canonical SMILES for 5-methyl-2-pyridin-2-yl-3-(trifluoromethylsulfonyl)-4,5-dihydro-1,3-oxazol-3-ium is CC1C[N+](S(=O)(=O)C(F)(F)F)=C(c2ccccn2)O1.
What is the InChIKey of 5-methyl-2-pyridin-2-yl-3-(trifluoromethylsulfonyl)-4,5-dihydro-1,3-oxazol-3-ium?
The InChIKey is IAIAWYJJMDKHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N2O3S/c1-7-6-15(19(16,17)10(11,12)13)9(18-7)8-4-2-3-5-14-8/h2-5,7H,6H2,1H3/q+1.
What are the key properties of 5-methyl-2-pyridin-2-yl-3-(trifluoromethylsulfonyl)-4,5-dihydro-1,3-oxazol-3-ium?
5-methyl-2-pyridin-2-yl-3-(trifluoromethylsulfonyl)-4,5-dihydro-1,3-oxazol-3-ium has a molecular weight of 295.26 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-pyridin-2-yl-3-(trifluoromethylsulfonyl)-4,5-dihydro-1,3-oxazol-3-ium is sourced from PubChem (CID 134860472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).