(2,3,5-trimethylphenyl) (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

C15H11F11O3 — CID 163149169

About (2,3,5-trimethylphenyl) (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

(2,3,5-trimethylphenyl) (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (PubChem CID 163149169) has the molecular formula C15H11F11O3 and a molecular weight of 448.23 g/mol. Its IUPAC name is (2,3,5-trimethylphenyl) (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.

Molecular Properties

• Compound Name: (2,3,5-trimethylphenyl) (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
• PubChem CID: 163149169
• Molecular Formula: C15H11F11O3
• Molecular Weight: 448.23 g/mol
• Exact Mass: 448.05
• IUPAC Name: (2,3,5-trimethylphenyl) (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
• SMILES: Cc1cc(C)c(C)c(OC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1
• InChI: InChI=1S/C15H11F11O3/c1-6-4-7(2)8(3)9(5-6)28-10(27)11(16,13(19,20)21)29-15(25,26)12(17,18)14(22,23)24/h4-5H,1-3H3/t11-/m1/s1
• InChIKey: MSBCOGKQWGWSJH-LLVKDONJSA-N
• XLogP: 5.55
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.23
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,3,5-trimethylphenyl) (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

The IUPAC name of (2,3,5-trimethylphenyl) (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (CID 163149169) is (2,3,5-trimethylphenyl) (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.

What is the SMILES notation for (2,3,5-trimethylphenyl) (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

The canonical SMILES for (2,3,5-trimethylphenyl) (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is Cc1cc(C)c(C)c(OC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1.

What is the InChIKey of (2,3,5-trimethylphenyl) (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

The InChIKey is MSBCOGKQWGWSJH-LLVKDONJSA-N. The full InChI is InChI=1S/C15H11F11O3/c1-6-4-7(2)8(3)9(5-6)28-10(27)11(16,13(19,20)21)29-15(25,26)12(17,18)14(22,23)24/h4-5H,1-3H3/t11-/m1/s1.

What are the key properties of (2,3,5-trimethylphenyl) (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

(2,3,5-trimethylphenyl) (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate has a molecular weight of 448.23 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5-trimethylphenyl) (2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is sourced from PubChem (CID 163149169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).