4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide

C20H15Cl2F6N3O2 — CID 91239597

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide (PubChem CID 91239597) has the molecular formula C20H15Cl2F6N3O2 and a molecular weight of 514.25 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide
• PubChem CID: 91239597
• Molecular Formula: C20H15Cl2F6N3O2
• Molecular Weight: 514.25 g/mol
• Exact Mass: 513.04
• IUPAC Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide
• SMILES: Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1/C(=N/CC(F)(F)F)NO
• InChI: InChI=1S/C20H15Cl2F6N3O2/c1-10-4-11(2-3-15(10)17(30-32)29-9-19(23,24)25)16-8-18(33-31-16,20(26,27)28)12-5-13(21)7-14(22)6-12/h2-8,31-32H,9H2,1H3,(H,29,30)
• InChIKey: CRGZFARVVRTBFI-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 65.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.25
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide?

The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide (CID 91239597) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide.

What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide?

The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide is Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1/C(=N/CC(F)(F)F)NO.

What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide?

The InChIKey is CRGZFARVVRTBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F6N3O2/c1-10-4-11(2-3-15(10)17(30-32)29-9-19(23,24)25)16-8-18(33-31-16,20(26,27)28)12-5-13(21)7-14(22)6-12/h2-8,31-32H,9H2,1H3,(H,29,30).

What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide?

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide has a molecular weight of 514.25 g/mol, XLogP of 5.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)benzenecarboximidamide is sourced from PubChem (CID 91239597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).