[2-[[3,5-bis[2-[3,3-difluoro-2-(trifluoromethyl)prop-2-enoyl]oxy-1,1,2,2-tetrafluoroethoxy]-2,2,4,4,6,6,7,8,8,9,9,10,10-tridecafluoro-1-adamantyl]oxy]-1,1,2,2-tetrafluoroethyl] 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate

C28F40O9 — CID 87584790

About [2-[[3,5-bis[2-[3,3-difluoro-2-(trifluoromethyl)prop-2-enoyl]oxy-1,1,2,2-tetrafluoroethoxy]-2,2,4,4,6,6,7,8,8,9,9,10,10-tridecafluoro-1-adamantyl]oxy]-1,1,2,2-tetrafluoroethyl] 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate

[2-[[3,5-bis[2-[3,3-difluoro-2-(trifluoromethyl)prop-2-enoyl]oxy-1,1,2,2-tetrafluoroethoxy]-2,2,4,4,6,6,7,8,8,9,9,10,10-tridecafluoro-1-adamantyl]oxy]-1,1,2,2-tetrafluoroethyl] 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate (PubChem CID 87584790) has the molecular formula C28F40O9 and a molecular weight of 1240.22 g/mol. Its IUPAC name is [2-[[3,5-bis[2-[3,3-difluoro-2-(trifluoromethyl)prop-2-enoyl]oxy-1,1,2,2-tetrafluoroethoxy]-2,2,4,4,6,6,7,8,8,9,9,10,10-tridecafluoro-1-adamantyl]oxy]-1,1,2,2-tetrafluoroethyl] 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[3,5-bis[2-[3,3-difluoro-2-(trifluoromethyl)prop-2-enoyl]oxy-1,1,2,2-tetrafluoroethoxy]-2,2,4,4,6,6,7,8,8,9,9,10,10-tridecafluoro-1-adamantyl]oxy]-1,1,2,2-tetrafluoroethyl] 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate
• PubChem CID: 87584790
• Molecular Formula: C28F40O9
• Molecular Weight: 1240.22 g/mol
• Exact Mass: 1239.89
• IUPAC Name: [2-[[3,5-bis[2-[3,3-difluoro-2-(trifluoromethyl)prop-2-enoyl]oxy-1,1,2,2-tetrafluoroethoxy]-2,2,4,4,6,6,7,8,8,9,9,10,10-tridecafluoro-1-adamantyl]oxy]-1,1,2,2-tetrafluoroethyl] 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate
• SMILES: O=C(OC(F)(F)C(F)(F)OC12C(F)(F)C3(F)C(F)(F)C(OC(F)(F)C(F)(F)OC(=O)C(=C(F)F)C(F)(F)F)(C1(F)F)C(F)(F)C(OC(F)(F)C(F)(F)OC(=O)C(=C(F)F)C(F)(F)F)(C3(F)F)C2(F)F)C(=C(F)F)C(F)(F)F
• InChI: InChI=1S/C28F40O9/c29-4(30)1(10(35,36)37)7(69)72-23(57,58)26(63,64)75-14-17(45,46)13(44)18(47,48)15(20(14,51)52,76-27(65,66)24(59,60)73-8(70)2(5(31)32)11(38,39)40)22(55,56)16(19(13,49)50,21(14,53)54)77-28(67,68)25(61,62)74-9(71)3(6(33)34)12(41,42)43
• InChIKey: NERJGPZFMULOBM-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1240.22
LogP ≤ 5	12.14
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3,5-bis[2-[3,3-difluoro-2-(trifluoromethyl)prop-2-enoyl]oxy-1,1,2,2-tetrafluoroethoxy]-2,2,4,4,6,6,7,8,8,9,9,10,10-tridecafluoro-1-adamantyl]oxy]-1,1,2,2-tetrafluoroethyl] 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate?

The IUPAC name of [2-[[3,5-bis[2-[3,3-difluoro-2-(trifluoromethyl)prop-2-enoyl]oxy-1,1,2,2-tetrafluoroethoxy]-2,2,4,4,6,6,7,8,8,9,9,10,10-tridecafluoro-1-adamantyl]oxy]-1,1,2,2-tetrafluoroethyl] 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate (CID 87584790) is [2-[[3,5-bis[2-[3,3-difluoro-2-(trifluoromethyl)prop-2-enoyl]oxy-1,1,2,2-tetrafluoroethoxy]-2,2,4,4,6,6,7,8,8,9,9,10,10-tridecafluoro-1-adamantyl]oxy]-1,1,2,2-tetrafluoroethyl] 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate.

What is the SMILES notation for [2-[[3,5-bis[2-[3,3-difluoro-2-(trifluoromethyl)prop-2-enoyl]oxy-1,1,2,2-tetrafluoroethoxy]-2,2,4,4,6,6,7,8,8,9,9,10,10-tridecafluoro-1-adamantyl]oxy]-1,1,2,2-tetrafluoroethyl] 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate?

The canonical SMILES for [2-[[3,5-bis[2-[3,3-difluoro-2-(trifluoromethyl)prop-2-enoyl]oxy-1,1,2,2-tetrafluoroethoxy]-2,2,4,4,6,6,7,8,8,9,9,10,10-tridecafluoro-1-adamantyl]oxy]-1,1,2,2-tetrafluoroethyl] 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate is O=C(OC(F)(F)C(F)(F)OC12C(F)(F)C3(F)C(F)(F)C(OC(F)(F)C(F)(F)OC(=O)C(=C(F)F)C(F)(F)F)(C1(F)F)C(F)(F)C(OC(F)(F)C(F)(F)OC(=O)C(=C(F)F)C(F)(F)F)(C3(F)F)C2(F)F)C(=C(F)F)C(F)(F)F.

What is the InChIKey of [2-[[3,5-bis[2-[3,3-difluoro-2-(trifluoromethyl)prop-2-enoyl]oxy-1,1,2,2-tetrafluoroethoxy]-2,2,4,4,6,6,7,8,8,9,9,10,10-tridecafluoro-1-adamantyl]oxy]-1,1,2,2-tetrafluoroethyl] 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate?

The InChIKey is NERJGPZFMULOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28F40O9/c29-4(30)1(10(35,36)37)7(69)72-23(57,58)26(63,64)75-14-17(45,46)13(44)18(47,48)15(20(14,51)52,76-27(65,66)24(59,60)73-8(70)2(5(31)32)11(38,39)40)22(55,56)16(19(13,49)50,21(14,53)54)77-28(67,68)25(61,62)74-9(71)3(6(33)34)12(41,42)43.

What are the key properties of [2-[[3,5-bis[2-[3,3-difluoro-2-(trifluoromethyl)prop-2-enoyl]oxy-1,1,2,2-tetrafluoroethoxy]-2,2,4,4,6,6,7,8,8,9,9,10,10-tridecafluoro-1-adamantyl]oxy]-1,1,2,2-tetrafluoroethyl] 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate?

[2-[[3,5-bis[2-[3,3-difluoro-2-(trifluoromethyl)prop-2-enoyl]oxy-1,1,2,2-tetrafluoroethoxy]-2,2,4,4,6,6,7,8,8,9,9,10,10-tridecafluoro-1-adamantyl]oxy]-1,1,2,2-tetrafluoroethyl] 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 1240.22 g/mol, XLogP of 12.14, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3,5-bis[2-[3,3-difluoro-2-(trifluoromethyl)prop-2-enoyl]oxy-1,1,2,2-tetrafluoroethoxy]-2,2,4,4,6,6,7,8,8,9,9,10,10-tridecafluoro-1-adamantyl]oxy]-1,1,2,2-tetrafluoroethyl] 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 87584790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).