2-(3-fluoro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole

C13H6F4N2O2 — CID 66879738

IUPAC2-(3-fluoro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILES[O-][n+]1ccc(-c2nc3cc(C(F)(F)F)ccc3o2)c(F)c1
InChIInChI=1S/C13H6F4N2O2/c14-9-6-19(20)4-3-8(9)12-18-10-5-7(13(15,16)17)1-2-11(10)21-12/h1-6H
InChIKeyDYIWNGPWAMAJTM-UHFFFAOYSA-N
MW298.19 g/mol
LogP3.29
Rot. Bonds1

About 2-(3-fluoro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole

2-(3-fluoro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 66879738) has the molecular formula C13H6F4N2O2 and a molecular weight of 298.19 g/mol. Its IUPAC name is 2-(3-fluoro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-fluoro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID66879738
Molecular FormulaC13H6F4N2O2
Molecular Weight298.19 g/mol
Exact Mass298.04
IUPAC Name2-(3-fluoro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILES[O-][n+]1ccc(-c2nc3cc(C(F)(F)F)ccc3o2)c(F)c1
InChIInChI=1S/C13H6F4N2O2/c14-9-6-19(20)4-3-8(9)12-18-10-5-7(13(15,16)17)1-2-11(10)21-12/h1-6H
InChIKeyDYIWNGPWAMAJTM-UHFFFAOYSA-N
XLogP3.29
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-fluoro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole 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 2-(3-fluoro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-fluoro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole (CID 66879738) is 2-(3-fluoro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-fluoro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-fluoro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole is [O-][n+]1ccc(-c2nc3cc(C(F)(F)F)ccc3o2)c(F)c1.
What is the InChIKey of 2-(3-fluoro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is DYIWNGPWAMAJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4N2O2/c14-9-6-19(20)4-3-8(9)12-18-10-5-7(13(15,16)17)1-2-11(10)21-12/h1-6H.
What are the key properties of 2-(3-fluoro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole?
2-(3-fluoro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 298.19 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 66879738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).