1,1,1,2,2,3,3-heptafluoro-3-[1-[1-(1,1,2,2,3,3,3-heptafluoropropoxy)prop-2-enoxy]prop-2-enoxy]propane

C12H8F14O3 — CID 57280272

IUPAC1,1,1,2,2,3,3-heptafluoro-3-[1-[1-(1,1,2,2,3,3,3-heptafluoropropoxy)prop-2-enoxy]prop-2-enoxy]propane
SMILESC=CC(OC(C=C)OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F14O3/c1-3-5(28-11(23,24)7(13,14)9(17,18)19)27-6(4-2)29-12(25,26)8(15,16)10(20,21)22/h3-6H,1-2H2
InChIKeyXJKDUXZHMAIEQU-UHFFFAOYSA-N
MW466.17 g/mol
LogP5.64
Rot. Bonds10

About 1,1,1,2,2,3,3-heptafluoro-3-[1-[1-(1,1,2,2,3,3,3-heptafluoropropoxy)prop-2-enoxy]prop-2-enoxy]propane

1,1,1,2,2,3,3-heptafluoro-3-[1-[1-(1,1,2,2,3,3,3-heptafluoropropoxy)prop-2-enoxy]prop-2-enoxy]propane (PubChem CID 57280272) has the molecular formula C12H8F14O3 and a molecular weight of 466.17 g/mol. Its IUPAC name is 1,1,1,2,2,3,3-heptafluoro-3-[1-[1-(1,1,2,2,3,3,3-heptafluoropropoxy)prop-2-enoxy]prop-2-enoxy]propane.

Molecular Properties

Compound Name1,1,1,2,2,3,3-heptafluoro-3-[1-[1-(1,1,2,2,3,3,3-heptafluoropropoxy)prop-2-enoxy]prop-2-enoxy]propane
PubChem CID57280272
Molecular FormulaC12H8F14O3
Molecular Weight466.17 g/mol
Exact Mass466.02
IUPAC Name1,1,1,2,2,3,3-heptafluoro-3-[1-[1-(1,1,2,2,3,3,3-heptafluoropropoxy)prop-2-enoxy]prop-2-enoxy]propane
SMILESC=CC(OC(C=C)OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F14O3/c1-3-5(28-11(23,24)7(13,14)9(17,18)19)27-6(4-2)29-12(25,26)8(15,16)10(20,21)22/h3-6H,1-2H2
InChIKeyXJKDUXZHMAIEQU-UHFFFAOYSA-N
XLogP5.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.17
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3-heptafluoro-3-[1-[1-(1,1,2,2,3,3,3-heptafluoropropoxy)prop-2-enoxy]prop-2-enoxy]propane?
The IUPAC name of 1,1,1,2,2,3,3-heptafluoro-3-[1-[1-(1,1,2,2,3,3,3-heptafluoropropoxy)prop-2-enoxy]prop-2-enoxy]propane (CID 57280272) is 1,1,1,2,2,3,3-heptafluoro-3-[1-[1-(1,1,2,2,3,3,3-heptafluoropropoxy)prop-2-enoxy]prop-2-enoxy]propane.
What is the SMILES notation for 1,1,1,2,2,3,3-heptafluoro-3-[1-[1-(1,1,2,2,3,3,3-heptafluoropropoxy)prop-2-enoxy]prop-2-enoxy]propane?
The canonical SMILES for 1,1,1,2,2,3,3-heptafluoro-3-[1-[1-(1,1,2,2,3,3,3-heptafluoropropoxy)prop-2-enoxy]prop-2-enoxy]propane is C=CC(OC(C=C)OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3-heptafluoro-3-[1-[1-(1,1,2,2,3,3,3-heptafluoropropoxy)prop-2-enoxy]prop-2-enoxy]propane?
The InChIKey is XJKDUXZHMAIEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F14O3/c1-3-5(28-11(23,24)7(13,14)9(17,18)19)27-6(4-2)29-12(25,26)8(15,16)10(20,21)22/h3-6H,1-2H2.
What are the key properties of 1,1,1,2,2,3,3-heptafluoro-3-[1-[1-(1,1,2,2,3,3,3-heptafluoropropoxy)prop-2-enoxy]prop-2-enoxy]propane?
1,1,1,2,2,3,3-heptafluoro-3-[1-[1-(1,1,2,2,3,3,3-heptafluoropropoxy)prop-2-enoxy]prop-2-enoxy]propane has a molecular weight of 466.17 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3-heptafluoro-3-[1-[1-(1,1,2,2,3,3,3-heptafluoropropoxy)prop-2-enoxy]prop-2-enoxy]propane is sourced from PubChem (CID 57280272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).