3-(4-methoxyphenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxadiazol-3-ium-5-olate

C13H12F3N3O4 — CID 53289989

IUPAC3-(4-methoxyphenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CN(C)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H12F3N3O4/c1-18(12(21)13(14,15)16)7-10-11(20)23-17-19(10)8-3-5-9(22-2)6-4-8/h3-6H,7H2,1-2H3
InChIKeyQHZRIWNNFJYKTN-UHFFFAOYSA-N
MW331.25 g/mol
LogP0.55
Rot. Bonds4

About 3-(4-methoxyphenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxadiazol-3-ium-5-olate

3-(4-methoxyphenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxadiazol-3-ium-5-olate (PubChem CID 53289989) has the molecular formula C13H12F3N3O4 and a molecular weight of 331.25 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxadiazol-3-ium-5-olate
PubChem CID53289989
Molecular FormulaC13H12F3N3O4
Molecular Weight331.25 g/mol
Exact Mass331.08
IUPAC Name3-(4-methoxyphenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CN(C)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H12F3N3O4/c1-18(12(21)13(14,15)16)7-10-11(20)23-17-19(10)8-3-5-9(22-2)6-4-8/h3-6H,7H2,1-2H3
InChIKeyQHZRIWNNFJYKTN-UHFFFAOYSA-N
XLogP0.55
TPSA82.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-methoxyphenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxadiazol-3-ium-5-olate 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-(4-methoxyphenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-(4-methoxyphenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxadiazol-3-ium-5-olate (CID 53289989) is 3-(4-methoxyphenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2CN(C)C(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxadiazol-3-ium-5-olate?
The InChIKey is QHZRIWNNFJYKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O4/c1-18(12(21)13(14,15)16)7-10-11(20)23-17-19(10)8-3-5-9(22-2)6-4-8/h3-6H,7H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxadiazol-3-ium-5-olate?
3-(4-methoxyphenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxadiazol-3-ium-5-olate has a molecular weight of 331.25 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53289989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).