2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone

C₂₀H₁₇F₅N₂O₂ — CID 159424150

About 2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone

2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone (PubChem CID 159424150) has the molecular formula C₂₀H₁₇F₅N₂O₂ and a molecular weight of 412.36 g/mol. Its IUPAC name is 2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone.

Molecular Properties

• Compound Name: 2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone
• PubChem CID: 159424150
• Molecular Formula: C₂₀H₁₇F₅N₂O₂
• Molecular Weight: 412.36 g/mol
• Exact Mass: 412.12
• IUPAC Name: 2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone
• SMILES: Nc1ccc(F)c(C2(CF)CC(C(F)(F)F)OC(CC(=O)c3ccccc3)=N2)c1
• InChI: InChI=1S/C20H17F5N2O2/c21-11-19(14-8-13(26)6-7-15(14)22)10-17(20(23,24)25)29-18(27-19)9-16(28)12-4-2-1-3-5-12/h1-8,17H,9-11,26H2
• InChIKey: FUUHGSIFQONPDE-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 64.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.36
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone?

The IUPAC name of 2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone (CID 159424150) is 2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone.

What is the SMILES notation for 2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone?

The canonical SMILES for 2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone is Nc1ccc(F)c(C2(CF)CC(C(F)(F)F)OC(CC(=O)c3ccccc3)=N2)c1.

What is the InChIKey of 2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone?

The InChIKey is FUUHGSIFQONPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N2O2/c21-11-19(14-8-13(26)6-7-15(14)22)10-17(20(23,24)25)29-18(27-19)9-16(28)12-4-2-1-3-5-12/h1-8,17H,9-11,26H2.

What are the key properties of 2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone?

2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone has a molecular weight of 412.36 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone is sourced from PubChem (CID 159424150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159424150 — identifiers, structure, computed properties (public domain)

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