diethyl 2,5-bis[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]benzene-1,4-dicarboxylate

C28H14F32O10 — CID 89361975

About diethyl 2,5-bis[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]benzene-1,4-dicarboxylate

diethyl 2,5-bis[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]benzene-1,4-dicarboxylate (PubChem CID 89361975) has the molecular formula C28H14F32O10 and a molecular weight of 1118.35 g/mol. Its IUPAC name is diethyl 2,5-bis[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 2,5-bis[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]benzene-1,4-dicarboxylate
• PubChem CID: 89361975
• Molecular Formula: C28H14F32O10
• Molecular Weight: 1118.35 g/mol
• Exact Mass: 1118.01
• IUPAC Name: diethyl 2,5-bis[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]benzene-1,4-dicarboxylate
• SMILES: CCOC(=O)c1cc(OC(F)(F)C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c(C(=O)OCC)cc1OC(F)(F)C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C28H14F32O10/c1-3-63-11(61)7-5-10(66-16(33,34)14(30)68-28(59,60)20(40,24(50,51)52)70-26(55,56)18(37,38)22(44,45)46)8(12(62)64-4-2)6-9(7)65-15(31,32)13(29)67-27(57,58)19(39,23(47,48)49)69-25(53,54)17(35,36)21(41,42)43/h5-6,13-14H,3-4H2,1-2H3
• InChIKey: VHTCLXQEGXALOH-UHFFFAOYSA-N
• XLogP: 11.86
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1118.35
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-bis[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]benzene-1,4-dicarboxylate?

The IUPAC name of diethyl 2,5-bis[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]benzene-1,4-dicarboxylate (CID 89361975) is diethyl 2,5-bis[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]benzene-1,4-dicarboxylate.

What is the SMILES notation for diethyl 2,5-bis[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]benzene-1,4-dicarboxylate?

The canonical SMILES for diethyl 2,5-bis[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]benzene-1,4-dicarboxylate is CCOC(=O)c1cc(OC(F)(F)C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c(C(=O)OCC)cc1OC(F)(F)C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of diethyl 2,5-bis[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]benzene-1,4-dicarboxylate?

The InChIKey is VHTCLXQEGXALOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14F32O10/c1-3-63-11(61)7-5-10(66-16(33,34)14(30)68-28(59,60)20(40,24(50,51)52)70-26(55,56)18(37,38)22(44,45)46)8(12(62)64-4-2)6-9(7)65-15(31,32)13(29)67-27(57,58)19(39,23(47,48)49)69-25(53,54)17(35,36)21(41,42)43/h5-6,13-14H,3-4H2,1-2H3.

What are the key properties of diethyl 2,5-bis[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]benzene-1,4-dicarboxylate?

diethyl 2,5-bis[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]benzene-1,4-dicarboxylate has a molecular weight of 1118.35 g/mol, XLogP of 11.86, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2,5-bis[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]benzene-1,4-dicarboxylate is sourced from PubChem (CID 89361975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).