tert-butyl (2S)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate

C13H9F17O4 — CID 163024558

About tert-butyl (2S)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate

tert-butyl (2S)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate (PubChem CID 163024558) has the molecular formula C13H9F17O4 and a molecular weight of 552.18 g/mol. Its IUPAC name is tert-butyl (2S)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
• PubChem CID: 163024558
• Molecular Formula: C13H9F17O4
• Molecular Weight: 552.18 g/mol
• Exact Mass: 552.02
• IUPAC Name: tert-butyl (2S)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
• SMILES: CC(C)(C)OC(=O)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H9F17O4/c1-5(2,3)32-4(31)6(14,9(18,19)20)33-13(29,30)8(17,11(24,25)26)34-12(27,28)7(15,16)10(21,22)23/h1-3H3/t6-,8-/m1/s1
• InChIKey: BHUZDBXVUKEXJS-HTRCEHHLSA-N
• XLogP: 6.20
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.18
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?

The IUPAC name of tert-butyl (2S)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate (CID 163024558) is tert-butyl (2S)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate.

What is the SMILES notation for tert-butyl (2S)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?

The canonical SMILES for tert-butyl (2S)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate is CC(C)(C)OC(=O)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of tert-butyl (2S)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?

The InChIKey is BHUZDBXVUKEXJS-HTRCEHHLSA-N. The full InChI is InChI=1S/C13H9F17O4/c1-5(2,3)32-4(31)6(14,9(18,19)20)33-13(29,30)8(17,11(24,25)26)34-12(27,28)7(15,16)10(21,22)23/h1-3H3/t6-,8-/m1/s1.

What are the key properties of tert-butyl (2S)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate?

tert-butyl (2S)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate has a molecular weight of 552.18 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2,3,3,3-tetrafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate is sourced from PubChem (CID 163024558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).