1,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-yl prop-2-enoate

C16H10F20O6 — CID 162752844

IUPAC1,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H10F20O6/c1-2-6(37)40-5(3-38-9(19,20)7(17)41-15(33,34)11(23,24)13(27,28)29)4-39-10(21,22)8(18)42-16(35,36)12(25,26)14(30,31)32/h2,5,7-8H,1,3-4H2
InChIKeyLTATXKPYYOMJJR-UHFFFAOYSA-N
MW678.21 g/mol
LogP6.51
Rot. Bonds16

About 1,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-yl prop-2-enoate

1,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-yl prop-2-enoate (PubChem CID 162752844) has the molecular formula C16H10F20O6 and a molecular weight of 678.21 g/mol. Its IUPAC name is 1,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-yl prop-2-enoate
PubChem CID162752844
Molecular FormulaC16H10F20O6
Molecular Weight678.21 g/mol
Exact Mass678.02
IUPAC Name1,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H10F20O6/c1-2-6(37)40-5(3-38-9(19,20)7(17)41-15(33,34)11(23,24)13(27,28)29)4-39-10(21,22)8(18)42-16(35,36)12(25,26)14(30,31)32/h2,5,7-8H,1,3-4H2
InChIKeyLTATXKPYYOMJJR-UHFFFAOYSA-N
XLogP6.51
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.21
LogP ≤ 56.51
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'}

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Related Compounds

[1,2,2,3-tetrafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl] prop-2-enoate
CID 88517162
2-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propyl prop-2-enoate
CID 162752846
1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-ol
CID 142549364
1,1,2,2,3,3,4,4-octafluoro-5-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]pentane
CID 134451384
2-[1,1,2-trifluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]ethoxy]acetic acid
CID 162396615
[1-hydroxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] prop-2-enoate
CID 143704961
1,1,1,3,3-pentafluoropropan-2-yl prop-2-enoate
CID 87389803
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate
CID 87166349
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-3-yl prop-2-enoate
CID 175043248
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate
CID 22465163
[3-(difluoromethoxy)-2,2,3,3-tetrafluoropropyl] prop-2-enoate
CID 89110731
1-fluoroprop-2-enyl prop-2-enoate
CID 87065178

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-yl prop-2-enoate?
The IUPAC name of 1,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-yl prop-2-enoate (CID 162752844) is 1,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-yl prop-2-enoate.
What is the SMILES notation for 1,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-yl prop-2-enoate?
The canonical SMILES for 1,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-yl prop-2-enoate is C=CC(=O)OC(COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)COC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-yl prop-2-enoate?
The InChIKey is LTATXKPYYOMJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F20O6/c1-2-6(37)40-5(3-38-9(19,20)7(17)41-15(33,34)11(23,24)13(27,28)29)4-39-10(21,22)8(18)42-16(35,36)12(25,26)14(30,31)32/h2,5,7-8H,1,3-4H2.
What are the key properties of 1,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-yl prop-2-enoate?
1,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-yl prop-2-enoate has a molecular weight of 678.21 g/mol, XLogP of 6.51, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]propan-2-yl prop-2-enoate is sourced from PubChem (CID 162752844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).