2,4-difluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctoxy)-1,3,5-triazine

C11H2F17N3O — CID 151637346

IUPAC2,4-difluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctoxy)-1,3,5-triazine
SMILESFc1nc(F)nc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)F)n1
InChIInChI=1S/C11H2F17N3O/c12-2-29-3(13)31-4(30-2)32-11(27,28)10(25,26)9(23,24)8(21,22)7(19,20)5(14,15)1-6(16,17)18/h1H2
InChIKeyQRUCVTLAIUXPKK-UHFFFAOYSA-N
MW515.12 g/mol
LogP5.25
Rot. Bonds8

About 2,4-difluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctoxy)-1,3,5-triazine

2,4-difluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctoxy)-1,3,5-triazine (PubChem CID 151637346) has the molecular formula C11H2F17N3O and a molecular weight of 515.12 g/mol. Its IUPAC name is 2,4-difluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-difluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctoxy)-1,3,5-triazine
PubChem CID151637346
Molecular FormulaC11H2F17N3O
Molecular Weight515.12 g/mol
Exact Mass514.99
IUPAC Name2,4-difluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctoxy)-1,3,5-triazine
SMILESFc1nc(F)nc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)F)n1
InChIInChI=1S/C11H2F17N3O/c12-2-29-3(13)31-4(30-2)32-11(27,28)10(25,26)9(23,24)8(21,22)7(19,20)5(14,15)1-6(16,17)18/h1H2
InChIKeyQRUCVTLAIUXPKK-UHFFFAOYSA-N
XLogP5.25
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.12
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctoxy)-1,3,5-triazine?
The IUPAC name of 2,4-difluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctoxy)-1,3,5-triazine (CID 151637346) is 2,4-difluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctoxy)-1,3,5-triazine.
What is the SMILES notation for 2,4-difluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctoxy)-1,3,5-triazine?
The canonical SMILES for 2,4-difluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctoxy)-1,3,5-triazine is Fc1nc(F)nc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)F)n1.
What is the InChIKey of 2,4-difluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctoxy)-1,3,5-triazine?
The InChIKey is QRUCVTLAIUXPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H2F17N3O/c12-2-29-3(13)31-4(30-2)32-11(27,28)10(25,26)9(23,24)8(21,22)7(19,20)5(14,15)1-6(16,17)18/h1H2.
What are the key properties of 2,4-difluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctoxy)-1,3,5-triazine?
2,4-difluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctoxy)-1,3,5-triazine has a molecular weight of 515.12 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctoxy)-1,3,5-triazine is sourced from PubChem (CID 151637346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).