[difluoro-[4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

C12F22O5 — CID 21133315

About [difluoro-[4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

[difluoro-[4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (PubChem CID 21133315) has the molecular formula C12F22O5 and a molecular weight of 642.08 g/mol. Its IUPAC name is [difluoro-[4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.

Molecular Properties

• Compound Name: [difluoro-[4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
• PubChem CID: 21133315
• Molecular Formula: C12F22O5
• Molecular Weight: 642.08 g/mol
• Exact Mass: 641.94
• IUPAC Name: [difluoro-[4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
• SMILES: O=C(OC(F)(F)C1(C(F)(F)F)OC(F)(F)C(F)(C(F)(F)F)O1)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12F22O5/c13-2(6(17,18)19,37-10(29,30)3(14,15)7(20,21)22)1(35)36-12(33,34)5(9(26,27)28)38-4(16,8(23,24)25)11(31,32)39-5
• InChIKey: AAEBZMRFOBQDAG-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.08
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [difluoro-[4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

The IUPAC name of [difluoro-[4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (CID 21133315) is [difluoro-[4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.

What is the SMILES notation for [difluoro-[4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

The canonical SMILES for [difluoro-[4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is O=C(OC(F)(F)C1(C(F)(F)F)OC(F)(F)C(F)(C(F)(F)F)O1)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of [difluoro-[4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

The InChIKey is AAEBZMRFOBQDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F22O5/c13-2(6(17,18)19,37-10(29,30)3(14,15)7(20,21)22)1(35)36-12(33,34)5(9(26,27)28)38-4(16,8(23,24)25)11(31,32)39-5.

What are the key properties of [difluoro-[4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

[difluoro-[4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate has a molecular weight of 642.08 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [difluoro-[4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is sourced from PubChem (CID 21133315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).