[1,1,2,2-tetrafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoroprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]ethyl] 2,3,3-trifluoroprop-2-enoate

C20F28O6 — CID 87306444

IUPAC[1,1,2,2-tetrafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoroprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]ethyl] 2,3,3-trifluoroprop-2-enoate
SMILESO=C(OC(F)(F)C(F)(F)OC12C(F)(F)C3(F)C(F)(F)C(F)(C1(F)F)C(F)(F)C(OC(F)(F)C(F)(F)OC(=O)C(F)=C(F)F)(C3(F)F)C2(F)F)C(F)=C(F)F
InChIInChI=1S/C20F28O6/c21-1(3(23)24)5(49)51-17(41,42)19(45,46)53-9-12(31,32)7(27)11(29,30)8(28,13(9,33)34)15(37,38)10(14(7,35)36,16(9,39)40)54-20(47,48)18(43,44)52-6(50)2(22)4(25)26
InChIKeyPQOQDZNYNPJYPX-UHFFFAOYSA-N
MW868.16 g/mol
LogP8.38
Rot. Bonds10

About [1,1,2,2-tetrafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoroprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]ethyl] 2,3,3-trifluoroprop-2-enoate

[1,1,2,2-tetrafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoroprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]ethyl] 2,3,3-trifluoroprop-2-enoate (PubChem CID 87306444) has the molecular formula C20F28O6 and a molecular weight of 868.16 g/mol. Its IUPAC name is [1,1,2,2-tetrafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoroprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]ethyl] 2,3,3-trifluoroprop-2-enoate.

Molecular Properties

Compound Name[1,1,2,2-tetrafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoroprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]ethyl] 2,3,3-trifluoroprop-2-enoate
PubChem CID87306444
Molecular FormulaC20F28O6
Molecular Weight868.16 g/mol
Exact Mass867.92
IUPAC Name[1,1,2,2-tetrafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoroprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]ethyl] 2,3,3-trifluoroprop-2-enoate
SMILESO=C(OC(F)(F)C(F)(F)OC12C(F)(F)C3(F)C(F)(F)C(F)(C1(F)F)C(F)(F)C(OC(F)(F)C(F)(F)OC(=O)C(F)=C(F)F)(C3(F)F)C2(F)F)C(F)=C(F)F
InChIInChI=1S/C20F28O6/c21-1(3(23)24)5(49)51-17(41,42)19(45,46)53-9-12(31,32)7(27)11(29,30)8(28,13(9,33)34)15(37,38)10(14(7,35)36,16(9,39)40)54-20(47,48)18(43,44)52-6(50)2(22)4(25)26
InChIKeyPQOQDZNYNPJYPX-UHFFFAOYSA-N
XLogP8.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.16
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [1,1,2,2-tetrafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoroprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]ethyl] 2,3,3-trifluoroprop-2-enoate with MolForge

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Related Compounds

(2,2,3,4,4,5,6,6,8,8,9,9,10,10-Tetradecafluoro-7-prop-2-enoyloxy-1-adamantyl) prop-2-enoate
CID 12135724
[2,2,3,4,4,6,6,8,8,9,9,10,10-Tridecafluoro-5,7-bis[2-(trifluoromethyl)prop-2-enoyloxy]-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
CID 23544899
[2,2,3,4,4,6,6,8,8,9,9,10,10-Tridecafluoro-5,7-di(prop-2-enoyloxy)-1-adamantyl] prop-2-enoate
CID 23544904
[3-[2-(Difluoromethyl)prop-2-enoyloxy]-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
CID 23544908
[2,2,3,4,4,6,6,8,8,9,9,10,10-Tridecafluoro-5,7-bis[[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoyl]oxy]-1-adamantyl] 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
CID 44139761
2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-Tetradecafluoro-7-(2-prop-2-enoyloxyethoxy)-1-adamantyl]oxy]ethyl prop-2-enoate
CID 57738891
(2,2,4,4,5,6,6,7,10,10-Decafluoro-3-prop-2-enoyloxy-1-adamantyl) prop-2-enoate
CID 58537775
(2,2,3,4,4,5,6,6,8,8,9,9,10,10-Tetradecafluoro-7-hydroxy-1-adamantyl) 2,3,3-trifluoroprop-2-enoate
CID 59653683
[1,1,2,2-Tetrafluoro-2-[[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-bis[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoroprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]ethyl] 2,3,3-trifluoroprop-2-enoate
CID 87584082
[2-[[3-[2-[3,3-Difluoro-2-(trifluoromethyl)prop-2-enoyl]oxy-1,1,2,2-tetrafluoroethoxy]-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-1-adamantyl]oxy]-1,1,2,2-tetrafluoroethyl] 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate
CID 87584143
[2,2,3,4,4,6,6,8,8,9,9,10,10-Tridecafluoro-5,7-bis(2-fluoroprop-2-enoyloxy)-1-adamantyl] 2-fluoroprop-2-enoate
CID 87584215
[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

Frequently Asked Questions

What is the IUPAC name of [1,1,2,2-tetrafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoroprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]ethyl] 2,3,3-trifluoroprop-2-enoate?
The IUPAC name of [1,1,2,2-tetrafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoroprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]ethyl] 2,3,3-trifluoroprop-2-enoate (CID 87306444) is [1,1,2,2-tetrafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoroprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]ethyl] 2,3,3-trifluoroprop-2-enoate.
What is the SMILES notation for [1,1,2,2-tetrafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoroprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]ethyl] 2,3,3-trifluoroprop-2-enoate?
The canonical SMILES for [1,1,2,2-tetrafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoroprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]ethyl] 2,3,3-trifluoroprop-2-enoate is O=C(OC(F)(F)C(F)(F)OC12C(F)(F)C3(F)C(F)(F)C(F)(C1(F)F)C(F)(F)C(OC(F)(F)C(F)(F)OC(=O)C(F)=C(F)F)(C3(F)F)C2(F)F)C(F)=C(F)F.
What is the InChIKey of [1,1,2,2-tetrafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoroprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]ethyl] 2,3,3-trifluoroprop-2-enoate?
The InChIKey is PQOQDZNYNPJYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20F28O6/c21-1(3(23)24)5(49)51-17(41,42)19(45,46)53-9-12(31,32)7(27)11(29,30)8(28,13(9,33)34)15(37,38)10(14(7,35)36,16(9,39)40)54-20(47,48)18(43,44)52-6(50)2(22)4(25)26.
What are the key properties of [1,1,2,2-tetrafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoroprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]ethyl] 2,3,3-trifluoroprop-2-enoate?
[1,1,2,2-tetrafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoroprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]ethyl] 2,3,3-trifluoroprop-2-enoate has a molecular weight of 868.16 g/mol, XLogP of 8.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,2,2-tetrafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoroprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]ethyl] 2,3,3-trifluoroprop-2-enoate is sourced from PubChem (CID 87306444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).