2-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-prop-2-enoxy-6-(2,2,3,3-tetrafluorobutoxy)-1,3,5-triazine

C14H12F11N3O3 — CID 58813220

IUPAC2-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-prop-2-enoxy-6-(2,2,3,3-tetrafluorobutoxy)-1,3,5-triazine
SMILESC=CCOc1nc(OCC(F)(F)C(C)(F)F)nc(OCC(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C14H12F11N3O3/c1-3-4-29-7-26-8(30-5-11(17,18)10(2,15)16)28-9(27-7)31-6-12(19,20)13(21,22)14(23,24)25/h3H,1,4-6H2,2H3
InChIKeyABVHBEHAOWFUST-UHFFFAOYSA-N
MW479.25 g/mol
LogP4.32
Rot. Bonds11

About 2-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-prop-2-enoxy-6-(2,2,3,3-tetrafluorobutoxy)-1,3,5-triazine

2-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-prop-2-enoxy-6-(2,2,3,3-tetrafluorobutoxy)-1,3,5-triazine (PubChem CID 58813220) has the molecular formula C14H12F11N3O3 and a molecular weight of 479.25 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-prop-2-enoxy-6-(2,2,3,3-tetrafluorobutoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-prop-2-enoxy-6-(2,2,3,3-tetrafluorobutoxy)-1,3,5-triazine
PubChem CID58813220
Molecular FormulaC14H12F11N3O3
Molecular Weight479.25 g/mol
Exact Mass479.07
IUPAC Name2-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-prop-2-enoxy-6-(2,2,3,3-tetrafluorobutoxy)-1,3,5-triazine
SMILESC=CCOc1nc(OCC(F)(F)C(C)(F)F)nc(OCC(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C14H12F11N3O3/c1-3-4-29-7-26-8(30-5-11(17,18)10(2,15)16)28-9(27-7)31-6-12(19,20)13(21,22)14(23,24)25/h3H,1,4-6H2,2H3
InChIKeyABVHBEHAOWFUST-UHFFFAOYSA-N
XLogP4.32
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.25
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 2-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-prop-2-enoxy-6-(2,2,3,3-tetrafluorobutoxy)-1,3,5-triazine?
The IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-prop-2-enoxy-6-(2,2,3,3-tetrafluorobutoxy)-1,3,5-triazine (CID 58813220) is 2-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-prop-2-enoxy-6-(2,2,3,3-tetrafluorobutoxy)-1,3,5-triazine.
What is the SMILES notation for 2-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-prop-2-enoxy-6-(2,2,3,3-tetrafluorobutoxy)-1,3,5-triazine?
The canonical SMILES for 2-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-prop-2-enoxy-6-(2,2,3,3-tetrafluorobutoxy)-1,3,5-triazine is C=CCOc1nc(OCC(F)(F)C(C)(F)F)nc(OCC(F)(F)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 2-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-prop-2-enoxy-6-(2,2,3,3-tetrafluorobutoxy)-1,3,5-triazine?
The InChIKey is ABVHBEHAOWFUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F11N3O3/c1-3-4-29-7-26-8(30-5-11(17,18)10(2,15)16)28-9(27-7)31-6-12(19,20)13(21,22)14(23,24)25/h3H,1,4-6H2,2H3.
What are the key properties of 2-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-prop-2-enoxy-6-(2,2,3,3-tetrafluorobutoxy)-1,3,5-triazine?
2-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-prop-2-enoxy-6-(2,2,3,3-tetrafluorobutoxy)-1,3,5-triazine has a molecular weight of 479.25 g/mol, XLogP of 4.32, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,4-heptafluorobutoxy)-4-prop-2-enoxy-6-(2,2,3,3-tetrafluorobutoxy)-1,3,5-triazine is sourced from PubChem (CID 58813220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).