3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

C₁₇H₁₃F₃N₂O₃ — CID 155744087

About 3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 155744087) has the molecular formula C₁₇H₁₃F₃N₂O₃ and a molecular weight of 350.30 g/mol. Its IUPAC name is 3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

• Compound Name: 3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
• PubChem CID: 155744087
• Molecular Formula: C₁₇H₁₃F₃N₂O₃
• Molecular Weight: 350.30 g/mol
• Exact Mass: 350.09
• IUPAC Name: 3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
• SMILES: ON=C(c1ccccc1)c1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1
• InChI: InChI=1S/C17H13F3N2O3/c18-17(19,20)16(23)10-14(22-25-16)11-6-8-13(9-7-11)15(21-24)12-4-2-1-3-5-12/h1-9,23-24H,10H2
• InChIKey: FPAJVWRNRCDJIA-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 74.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.30
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?

The IUPAC name of 3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 155744087) is 3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

What is the SMILES notation for 3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?

The canonical SMILES for 3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is ON=C(c1ccccc1)c1ccc(C2=NOC(O)(C(F)(F)F)C2)cc1.

What is the InChIKey of 3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?

The InChIKey is FPAJVWRNRCDJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c18-17(19,20)16(23)10-14(22-25-16)11-6-8-13(9-7-11)15(21-24)12-4-2-1-3-5-12/h1-9,23-24H,10H2.

What are the key properties of 3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?

3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 350.30 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(N-hydroxy-C-phenylcarbonimidoyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 155744087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155744087 — identifiers, structure, computed properties (public domain)

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