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

C14H9F14N3O3 — CID 89380978

IUPAC2,4-bis(2,2,3,3,4,4,4-heptafluorobutoxy)-6-prop-2-enoxy-1,3,5-triazine
SMILESC=CCOc1nc(OCC(F)(F)C(F)(F)C(F)(F)F)nc(OCC(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C14H9F14N3O3/c1-2-3-32-6-29-7(33-4-9(15,16)11(19,20)13(23,24)25)31-8(30-6)34-5-10(17,18)12(21,22)14(26,27)28/h2H,1,3-5H2
InChIKeyQHICDAYDYWTNSE-UHFFFAOYSA-N
MW533.22 g/mol
LogP4.86
Rot. Bonds11

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

2,4-bis(2,2,3,3,4,4,4-heptafluorobutoxy)-6-prop-2-enoxy-1,3,5-triazine (PubChem CID 89380978) has the molecular formula C14H9F14N3O3 and a molecular weight of 533.22 g/mol. Its IUPAC name is 2,4-bis(2,2,3,3,4,4,4-heptafluorobutoxy)-6-prop-2-enoxy-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(2,2,3,3,4,4,4-heptafluorobutoxy)-6-prop-2-enoxy-1,3,5-triazine
PubChem CID89380978
Molecular FormulaC14H9F14N3O3
Molecular Weight533.22 g/mol
Exact Mass533.04
IUPAC Name2,4-bis(2,2,3,3,4,4,4-heptafluorobutoxy)-6-prop-2-enoxy-1,3,5-triazine
SMILESC=CCOc1nc(OCC(F)(F)C(F)(F)C(F)(F)F)nc(OCC(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C14H9F14N3O3/c1-2-3-32-6-29-7(33-4-9(15,16)11(19,20)13(23,24)25)31-8(30-6)34-5-10(17,18)12(21,22)14(26,27)28/h2H,1,3-5H2
InChIKeyQHICDAYDYWTNSE-UHFFFAOYSA-N
XLogP4.86
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.22
LogP ≤ 54.86
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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Related Compounds

Triallyl cyanurate
CID 7555
2,4-Bis(allyloxy)-6-chloro-1,3,5-triazine
CID 84514
2,4-Dimethoxy-6-allyloxy-sym-triazine
CID 13141333
4,6-Bis(allyloxy)-2-methoxy-1,3,5-triazine
CID 6452248
4-[Chloro(difluoro)methoxy]-6-prop-2-enoxy-1,3,5-triazin-2-amine
CID 19777638
4-Prop-2-enoxy-6-(trifluoromethoxy)-1,3,5-triazin-2-amine
CID 19777652
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
2-Prop-2-enoxy-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazine
CID 58813229
2-But-3-enoxy-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazine
CID 163878982
2,4-Diethoxy-6-prop-2-enoxy-1,3,5-triazine
CID 21489715
2-Ethoxy-4,6-bis(prop-2-enoxy)-1,3,5-triazine
CID 22628792
2,4-Bis(prop-2-enoxy)-6-propoxy-1,3,5-triazine
CID 59087621

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,2,3,3,4,4,4-heptafluorobutoxy)-6-prop-2-enoxy-1,3,5-triazine?
The IUPAC name of 2,4-bis(2,2,3,3,4,4,4-heptafluorobutoxy)-6-prop-2-enoxy-1,3,5-triazine (CID 89380978) is 2,4-bis(2,2,3,3,4,4,4-heptafluorobutoxy)-6-prop-2-enoxy-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(2,2,3,3,4,4,4-heptafluorobutoxy)-6-prop-2-enoxy-1,3,5-triazine?
The canonical SMILES for 2,4-bis(2,2,3,3,4,4,4-heptafluorobutoxy)-6-prop-2-enoxy-1,3,5-triazine is C=CCOc1nc(OCC(F)(F)C(F)(F)C(F)(F)F)nc(OCC(F)(F)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 2,4-bis(2,2,3,3,4,4,4-heptafluorobutoxy)-6-prop-2-enoxy-1,3,5-triazine?
The InChIKey is QHICDAYDYWTNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F14N3O3/c1-2-3-32-6-29-7(33-4-9(15,16)11(19,20)13(23,24)25)31-8(30-6)34-5-10(17,18)12(21,22)14(26,27)28/h2H,1,3-5H2.
What are the key properties of 2,4-bis(2,2,3,3,4,4,4-heptafluorobutoxy)-6-prop-2-enoxy-1,3,5-triazine?
2,4-bis(2,2,3,3,4,4,4-heptafluorobutoxy)-6-prop-2-enoxy-1,3,5-triazine has a molecular weight of 533.22 g/mol, XLogP of 4.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2,2,3,3,4,4,4-heptafluorobutoxy)-6-prop-2-enoxy-1,3,5-triazine is sourced from PubChem (CID 89380978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).