1,1,1,2,2,3,3-heptafluoro-3-[tris(1,1,2,2,3,3,3-heptafluoropropoxy)methoxy]propane

C13F28O4 — CID 14338976

IUPAC1,1,1,2,2,3,3-heptafluoro-3-[tris(1,1,2,2,3,3,3-heptafluoropropoxy)methoxy]propane
SMILESFC(F)(F)C(F)(F)C(F)(F)OC(OC(F)(F)C(F)(F)C(F)(F)F)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13F28O4/c14-1(15,5(22,23)24)9(34,35)42-13(43-10(36,37)2(16,17)6(25,26)27,44-11(38,39)3(18,19)7(28,29)30)45-12(40,41)4(20,21)8(31,32)33
InChIKeyDEACSFLXQBGFLF-UHFFFAOYSA-N
MW752.08 g/mol
LogP8.83
Rot. Bonds12

About 1,1,1,2,2,3,3-heptafluoro-3-[tris(1,1,2,2,3,3,3-heptafluoropropoxy)methoxy]propane

1,1,1,2,2,3,3-heptafluoro-3-[tris(1,1,2,2,3,3,3-heptafluoropropoxy)methoxy]propane (PubChem CID 14338976) has the molecular formula C13F28O4 and a molecular weight of 752.08 g/mol. Its IUPAC name is 1,1,1,2,2,3,3-heptafluoro-3-[tris(1,1,2,2,3,3,3-heptafluoropropoxy)methoxy]propane.

Molecular Properties

Compound Name1,1,1,2,2,3,3-heptafluoro-3-[tris(1,1,2,2,3,3,3-heptafluoropropoxy)methoxy]propane
PubChem CID14338976
Molecular FormulaC13F28O4
Molecular Weight752.08 g/mol
Exact Mass751.93
IUPAC Name1,1,1,2,2,3,3-heptafluoro-3-[tris(1,1,2,2,3,3,3-heptafluoropropoxy)methoxy]propane
SMILESFC(F)(F)C(F)(F)C(F)(F)OC(OC(F)(F)C(F)(F)C(F)(F)F)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13F28O4/c14-1(15,5(22,23)24)9(34,35)42-13(43-10(36,37)2(16,17)6(25,26)27,44-11(38,39)3(18,19)7(28,29)30)45-12(40,41)4(20,21)8(31,32)33
InChIKeyDEACSFLXQBGFLF-UHFFFAOYSA-N
XLogP8.83
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.08
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[tris(1,1,2,2,3,3,3-heptafluoropropoxy)methoxy]propane?
The IUPAC name of 1,1,1,2,2,3,3-heptafluoro-3-[tris(1,1,2,2,3,3,3-heptafluoropropoxy)methoxy]propane (CID 14338976) is 1,1,1,2,2,3,3-heptafluoro-3-[tris(1,1,2,2,3,3,3-heptafluoropropoxy)methoxy]propane.
What is the SMILES notation for 1,1,1,2,2,3,3-heptafluoro-3-[tris(1,1,2,2,3,3,3-heptafluoropropoxy)methoxy]propane?
The canonical SMILES for 1,1,1,2,2,3,3-heptafluoro-3-[tris(1,1,2,2,3,3,3-heptafluoropropoxy)methoxy]propane is FC(F)(F)C(F)(F)C(F)(F)OC(OC(F)(F)C(F)(F)C(F)(F)F)(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-[tris(1,1,2,2,3,3,3-heptafluoropropoxy)methoxy]propane?
The InChIKey is DEACSFLXQBGFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13F28O4/c14-1(15,5(22,23)24)9(34,35)42-13(43-10(36,37)2(16,17)6(25,26)27,44-11(38,39)3(18,19)7(28,29)30)45-12(40,41)4(20,21)8(31,32)33.
What are the key properties of 1,1,1,2,2,3,3-heptafluoro-3-[tris(1,1,2,2,3,3,3-heptafluoropropoxy)methoxy]propane?
1,1,1,2,2,3,3-heptafluoro-3-[tris(1,1,2,2,3,3,3-heptafluoropropoxy)methoxy]propane has a molecular weight of 752.08 g/mol, XLogP of 8.83, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3-heptafluoro-3-[tris(1,1,2,2,3,3,3-heptafluoropropoxy)methoxy]propane is sourced from PubChem (CID 14338976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).