[2-acetyloxy-3-bromo-3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propyl] acetate

C17H14Br2F3NO5 — CID 86718628

About [2-acetyloxy-3-bromo-3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propyl] acetate

[2-acetyloxy-3-bromo-3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propyl] acetate (PubChem CID 86718628) has the molecular formula C17H14Br2F3NO5 and a molecular weight of 529.10 g/mol. Its IUPAC name is [2-acetyloxy-3-bromo-3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propyl] acetate.

Molecular Properties

• Compound Name: [2-acetyloxy-3-bromo-3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propyl] acetate
• PubChem CID: 86718628
• Molecular Formula: C17H14Br2F3NO5
• Molecular Weight: 529.10 g/mol
• Exact Mass: 526.92
• IUPAC Name: [2-acetyloxy-3-bromo-3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propyl] acetate
• SMILES: CC(=O)OCC(OC(C)=O)C(Br)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1
• InChI: InChI=1S/C17H14Br2F3NO5/c1-8(24)26-7-12(27-9(2)25)13(18)16-23-14(15(19)28-16)10-3-5-11(6-4-10)17(20,21)22/h3-6,12-13H,7H2,1-2H3
• InChIKey: VKQCAGORGMCZPB-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 78.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.10
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-bromo-3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propyl] acetate?

The IUPAC name of [2-acetyloxy-3-bromo-3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propyl] acetate (CID 86718628) is [2-acetyloxy-3-bromo-3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propyl] acetate.

What is the SMILES notation for [2-acetyloxy-3-bromo-3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propyl] acetate?

The canonical SMILES for [2-acetyloxy-3-bromo-3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propyl] acetate is CC(=O)OCC(OC(C)=O)C(Br)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1.

What is the InChIKey of [2-acetyloxy-3-bromo-3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propyl] acetate?

The InChIKey is VKQCAGORGMCZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2F3NO5/c1-8(24)26-7-12(27-9(2)25)13(18)16-23-14(15(19)28-16)10-3-5-11(6-4-10)17(20,21)22/h3-6,12-13H,7H2,1-2H3.

What are the key properties of [2-acetyloxy-3-bromo-3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propyl] acetate?

[2-acetyloxy-3-bromo-3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propyl] acetate has a molecular weight of 529.10 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyloxy-3-bromo-3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propyl] acetate is sourced from PubChem (CID 86718628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).