1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexane

C14H14F16O3 — CID 134921020

IUPAC1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexane
SMILESCCCCCCOC(F)(F)C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H14F16O3/c1-2-3-4-5-6-31-8(16,17)7(15)32-14(29,30)10(20,12(24,25)26)33-13(27,28)9(18,19)11(21,22)23/h7H,2-6H2,1H3
InChIKeyMXMYWZCSPZRBAB-UHFFFAOYSA-N
MW534.23 g/mol
LogP7.12
Rot. Bonds13

About 1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexane

1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexane (PubChem CID 134921020) has the molecular formula C14H14F16O3 and a molecular weight of 534.23 g/mol. Its IUPAC name is 1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexane.

Molecular Properties

Compound Name1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexane
PubChem CID134921020
Molecular FormulaC14H14F16O3
Molecular Weight534.23 g/mol
Exact Mass534.07
IUPAC Name1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexane
SMILESCCCCCCOC(F)(F)C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H14F16O3/c1-2-3-4-5-6-31-8(16,17)7(15)32-14(29,30)10(20,12(24,25)26)33-13(27,28)9(18,19)11(21,22)23/h7H,2-6H2,1H3
InChIKeyMXMYWZCSPZRBAB-UHFFFAOYSA-N
XLogP7.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.23
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexane?
The IUPAC name of 1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexane (CID 134921020) is 1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexane.
What is the SMILES notation for 1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexane?
The canonical SMILES for 1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexane is CCCCCCOC(F)(F)C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexane?
The InChIKey is MXMYWZCSPZRBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F16O3/c1-2-3-4-5-6-31-8(16,17)7(15)32-14(29,30)10(20,12(24,25)26)33-13(27,28)9(18,19)11(21,22)23/h7H,2-6H2,1H3.
What are the key properties of 1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexane?
1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexane has a molecular weight of 534.23 g/mol, XLogP of 7.12, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethoxy]hexane is sourced from PubChem (CID 134921020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).