[2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-difluoropropanoate

C18H20F14O4 — CID 58823565

About [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-difluoropropanoate

[2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-difluoropropanoate (PubChem CID 58823565) has the molecular formula C18H20F14O4 and a molecular weight of 566.33 g/mol. Its IUPAC name is [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-difluoropropanoate.

Molecular Properties

• Compound Name: [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-difluoropropanoate
• PubChem CID: 58823565
• Molecular Formula: C18H20F14O4
• Molecular Weight: 566.33 g/mol
• Exact Mass: 566.11
• IUPAC Name: [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-difluoropropanoate
• SMILES: CCOCOC(C1CCCC(C(OC(=O)C(C)(F)F)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C18H20F14O4/c1-3-34-8-35-13(15(21,22)23,16(24,25)26)9-5-4-6-10(7-9)14(17(27,28)29,18(30,31)32)36-11(33)12(2,19)20/h9-10H,3-8H2,1-2H3
• InChIKey: ASGXVIBSGWDHTA-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.33
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-difluoropropanoate?

The IUPAC name of [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-difluoropropanoate (CID 58823565) is [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-difluoropropanoate.

What is the SMILES notation for [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-difluoropropanoate?

The canonical SMILES for [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-difluoropropanoate is CCOCOC(C1CCCC(C(OC(=O)C(C)(F)F)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-difluoropropanoate?

The InChIKey is ASGXVIBSGWDHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F14O4/c1-3-34-8-35-13(15(21,22)23,16(24,25)26)9-5-4-6-10(7-9)14(17(27,28)29,18(30,31)32)36-11(33)12(2,19)20/h9-10H,3-8H2,1-2H3.

What are the key properties of [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-difluoropropanoate?

[2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-difluoropropanoate has a molecular weight of 566.33 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-difluoropropanoate is sourced from PubChem (CID 58823565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).