4,5,5,5-tetrafluoro-4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]-1-phenylpentane-1,3-dione

C15H7F13O4 — CID 102084358

About 4,5,5,5-tetrafluoro-4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]-1-phenylpentane-1,3-dione

4,5,5,5-tetrafluoro-4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]-1-phenylpentane-1,3-dione (PubChem CID 102084358) has the molecular formula C15H7F13O4 and a molecular weight of 498.19 g/mol. Its IUPAC name is 4,5,5,5-tetrafluoro-4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]-1-phenylpentane-1,3-dione.

Molecular Properties

• Compound Name: 4,5,5,5-tetrafluoro-4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]-1-phenylpentane-1,3-dione
• PubChem CID: 102084358
• Molecular Formula: C15H7F13O4
• Molecular Weight: 498.19 g/mol
• Exact Mass: 498.01
• IUPAC Name: 4,5,5,5-tetrafluoro-4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]-1-phenylpentane-1,3-dione
• SMILES: O=C(CC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C15H7F13O4/c16-10(12(19,20)21,9(30)6-8(29)7-4-2-1-3-5-7)31-13(22,23)11(17,18)14(24,25)32-15(26,27)28/h1-5H,6H2
• InChIKey: TUHZMJNKMCLJPF-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.19
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5,5,5-tetrafluoro-4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]-1-phenylpentane-1,3-dione?

The IUPAC name of 4,5,5,5-tetrafluoro-4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]-1-phenylpentane-1,3-dione (CID 102084358) is 4,5,5,5-tetrafluoro-4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]-1-phenylpentane-1,3-dione.

What is the SMILES notation for 4,5,5,5-tetrafluoro-4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]-1-phenylpentane-1,3-dione?

The canonical SMILES for 4,5,5,5-tetrafluoro-4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]-1-phenylpentane-1,3-dione is O=C(CC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)C(F)(F)F)c1ccccc1.

What is the InChIKey of 4,5,5,5-tetrafluoro-4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]-1-phenylpentane-1,3-dione?

The InChIKey is TUHZMJNKMCLJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F13O4/c16-10(12(19,20)21,9(30)6-8(29)7-4-2-1-3-5-7)31-13(22,23)11(17,18)14(24,25)32-15(26,27)28/h1-5H,6H2.

What are the key properties of 4,5,5,5-tetrafluoro-4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]-1-phenylpentane-1,3-dione?

4,5,5,5-tetrafluoro-4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]-1-phenylpentane-1,3-dione has a molecular weight of 498.19 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,5,5-tetrafluoro-4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]-1-phenylpentane-1,3-dione is sourced from PubChem (CID 102084358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).