(3,5-dimethylphenyl) 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

C14H9F11O3 — CID 71672248

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

(3,5-dimethylphenyl) 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (PubChem CID 71672248) has the molecular formula C14H9F11O3 and a molecular weight of 434.20 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.

Molecular Properties

• Compound Name: (3,5-dimethylphenyl) 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
• PubChem CID: 71672248
• Molecular Formula: C14H9F11O3
• Molecular Weight: 434.20 g/mol
• Exact Mass: 434.04
• IUPAC Name: (3,5-dimethylphenyl) 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
• SMILES: Cc1cc(C)cc(OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1
• InChI: InChI=1S/C14H9F11O3/c1-6-3-7(2)5-8(4-6)27-9(26)10(15,12(18,19)20)28-14(24,25)11(16,17)13(21,22)23/h3-5H,1-2H3
• InChIKey: OHOAIMMQSQXBAH-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.20
LogP ≤ 5	5.24
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 (3,5-dimethylphenyl) 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

The IUPAC name of (3,5-dimethylphenyl) 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (CID 71672248) is (3,5-dimethylphenyl) 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.

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

The canonical SMILES for (3,5-dimethylphenyl) 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is Cc1cc(C)cc(OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1.

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

The InChIKey is OHOAIMMQSQXBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F11O3/c1-6-3-7(2)5-8(4-6)27-9(26)10(15,12(18,19)20)28-14(24,25)11(16,17)13(21,22)23/h3-5H,1-2H3.

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

(3,5-dimethylphenyl) 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate has a molecular weight of 434.20 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethylphenyl) 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is sourced from PubChem (CID 71672248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).