[[3,5-bis[difluoro-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxymethyl]-1,2,2,3,4,4,5,6,6-nonafluorocyclohexyl]-difluoromethyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

C27F48O9 — CID 58854944

About [[3,5-bis[difluoro-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxymethyl]-1,2,2,3,4,4,5,6,6-nonafluorocyclohexyl]-difluoromethyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

[[3,5-bis[difluoro-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxymethyl]-1,2,2,3,4,4,5,6,6-nonafluorocyclohexyl]-difluoromethyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (PubChem CID 58854944) has the molecular formula C27F48O9 and a molecular weight of 1380.19 g/mol. Its IUPAC name is [[3,5-bis[difluoro-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxymethyl]-1,2,2,3,4,4,5,6,6-nonafluorocyclohexyl]-difluoromethyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.

Molecular Properties

• Compound Name: [[3,5-bis[difluoro-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxymethyl]-1,2,2,3,4,4,5,6,6-nonafluorocyclohexyl]-difluoromethyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
• PubChem CID: 58854944
• Molecular Formula: C27F48O9
• Molecular Weight: 1380.19 g/mol
• Exact Mass: 1379.88
• IUPAC Name: [[3,5-bis[difluoro-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxymethyl]-1,2,2,3,4,4,5,6,6-nonafluorocyclohexyl]-difluoromethyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
• SMILES: O=C(OC(F)(F)C1(F)C(F)(F)C(F)(C(F)(F)OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(C(F)(F)OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C1(F)F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C27F48O9/c28-4(16(46,47)48,82-25(70,71)13(40,41)19(55,56)57)1(76)79-22(64,65)7(31)10(34,35)8(32,23(66,67)80-2(77)5(29,17(49,50)51)83-26(72,73)14(42,43)20(58,59)60)12(38,39)9(33,11(7,36)37)24(68,69)81-3(78)6(30,18(52,53)54)84-27(74,75)15(44,45)21(61,62)63
• InChIKey: KKJKYGXMFAATNM-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1380.19
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3,5-bis[difluoro-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxymethyl]-1,2,2,3,4,4,5,6,6-nonafluorocyclohexyl]-difluoromethyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

The IUPAC name of [[3,5-bis[difluoro-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxymethyl]-1,2,2,3,4,4,5,6,6-nonafluorocyclohexyl]-difluoromethyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (CID 58854944) is [[3,5-bis[difluoro-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxymethyl]-1,2,2,3,4,4,5,6,6-nonafluorocyclohexyl]-difluoromethyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.

What is the SMILES notation for [[3,5-bis[difluoro-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxymethyl]-1,2,2,3,4,4,5,6,6-nonafluorocyclohexyl]-difluoromethyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

The canonical SMILES for [[3,5-bis[difluoro-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxymethyl]-1,2,2,3,4,4,5,6,6-nonafluorocyclohexyl]-difluoromethyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is O=C(OC(F)(F)C1(F)C(F)(F)C(F)(C(F)(F)OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(C(F)(F)OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C1(F)F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of [[3,5-bis[difluoro-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxymethyl]-1,2,2,3,4,4,5,6,6-nonafluorocyclohexyl]-difluoromethyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

The InChIKey is KKJKYGXMFAATNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27F48O9/c28-4(16(46,47)48,82-25(70,71)13(40,41)19(55,56)57)1(76)79-22(64,65)7(31)10(34,35)8(32,23(66,67)80-2(77)5(29,17(49,50)51)83-26(72,73)14(42,43)20(58,59)60)12(38,39)9(33,11(7,36)37)24(68,69)81-3(78)6(30,18(52,53)54)84-27(74,75)15(44,45)21(61,62)63.

What are the key properties of [[3,5-bis[difluoro-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxymethyl]-1,2,2,3,4,4,5,6,6-nonafluorocyclohexyl]-difluoromethyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

[[3,5-bis[difluoro-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxymethyl]-1,2,2,3,4,4,5,6,6-nonafluorocyclohexyl]-difluoromethyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate has a molecular weight of 1380.19 g/mol, XLogP of 13.54, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[3,5-bis[difluoro-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxymethyl]-1,2,2,3,4,4,5,6,6-nonafluorocyclohexyl]-difluoromethyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is sourced from PubChem (CID 58854944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).