2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methoxy-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazine

C13H3F20N3O — CID 549880

IUPAC2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methoxy-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazine
SMILESCOc1nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C13H3F20N3O/c1-37-4-35-2(5(8(16,17)18,9(19,20)21)7(14,15)13(31,32)33)34-3(36-4)6(10(22,23)24,11(25,26)27)12(28,29)30/h1H3
InChIKeySXMKDIYGGJLXCI-UHFFFAOYSA-N
MW597.15 g/mol
LogP6.36
Rot. Bonds4

About 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methoxy-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazine

2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methoxy-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazine (PubChem CID 549880) has the molecular formula C13H3F20N3O and a molecular weight of 597.15 g/mol. Its IUPAC name is 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methoxy-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methoxy-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazine
PubChem CID549880
Molecular FormulaC13H3F20N3O
Molecular Weight597.15 g/mol
Exact Mass597.00
IUPAC Name2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methoxy-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazine
SMILESCOc1nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C13H3F20N3O/c1-37-4-35-2(5(8(16,17)18,9(19,20)21)7(14,15)13(31,32)33)34-3(36-4)6(10(22,23)24,11(25,26)27)12(28,29)30/h1H3
InChIKeySXMKDIYGGJLXCI-UHFFFAOYSA-N
XLogP6.36
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.15
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methoxy-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methoxy-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazine?
The IUPAC name of 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methoxy-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazine (CID 549880) is 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methoxy-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazine.
What is the SMILES notation for 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methoxy-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazine?
The canonical SMILES for 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methoxy-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazine is COc1nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methoxy-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazine?
The InChIKey is SXMKDIYGGJLXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3F20N3O/c1-37-4-35-2(5(8(16,17)18,9(19,20)21)7(14,15)13(31,32)33)34-3(36-4)6(10(22,23)24,11(25,26)27)12(28,29)30/h1H3.
What are the key properties of 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methoxy-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazine?
2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methoxy-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazine has a molecular weight of 597.15 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methoxy-6-[1,1,1,3,3,4,4,4-octafluoro-2-(trifluoromethyl)butan-2-yl]-1,3,5-triazine is sourced from PubChem (CID 549880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).