2,4,6-tris(1,1-difluorobut-3-enyl)-1,3,5-triazine

C15H15F6N3 — CID 23226951

IUPAC2,4,6-tris(1,1-difluorobut-3-enyl)-1,3,5-triazine
SMILESC=CCC(F)(F)c1nc(C(F)(F)CC=C)nc(C(F)(F)CC=C)n1
InChIInChI=1S/C15H15F6N3/c1-4-7-13(16,17)10-22-11(14(18,19)8-5-2)24-12(23-10)15(20,21)9-6-3/h4-6H,1-3,7-9H2
InChIKeyCMDQTRIRUJOGNG-UHFFFAOYSA-N
MW351.29 g/mol
LogP4.88
Rot. Bonds9

About 2,4,6-tris(1,1-difluorobut-3-enyl)-1,3,5-triazine

2,4,6-tris(1,1-difluorobut-3-enyl)-1,3,5-triazine (PubChem CID 23226951) has the molecular formula C15H15F6N3 and a molecular weight of 351.29 g/mol. Its IUPAC name is 2,4,6-tris(1,1-difluorobut-3-enyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(1,1-difluorobut-3-enyl)-1,3,5-triazine
PubChem CID23226951
Molecular FormulaC15H15F6N3
Molecular Weight351.29 g/mol
Exact Mass351.12
IUPAC Name2,4,6-tris(1,1-difluorobut-3-enyl)-1,3,5-triazine
SMILESC=CCC(F)(F)c1nc(C(F)(F)CC=C)nc(C(F)(F)CC=C)n1
InChIInChI=1S/C15H15F6N3/c1-4-7-13(16,17)10-22-11(14(18,19)8-5-2)24-12(23-10)15(20,21)9-6-3/h4-6H,1-3,7-9H2
InChIKeyCMDQTRIRUJOGNG-UHFFFAOYSA-N
XLogP4.88
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(1,1-difluorobut-3-enyl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(1,1-difluorobut-3-enyl)-1,3,5-triazine (CID 23226951) is 2,4,6-tris(1,1-difluorobut-3-enyl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(1,1-difluorobut-3-enyl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(1,1-difluorobut-3-enyl)-1,3,5-triazine is C=CCC(F)(F)c1nc(C(F)(F)CC=C)nc(C(F)(F)CC=C)n1.
What is the InChIKey of 2,4,6-tris(1,1-difluorobut-3-enyl)-1,3,5-triazine?
The InChIKey is CMDQTRIRUJOGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6N3/c1-4-7-13(16,17)10-22-11(14(18,19)8-5-2)24-12(23-10)15(20,21)9-6-3/h4-6H,1-3,7-9H2.
What are the key properties of 2,4,6-tris(1,1-difluorobut-3-enyl)-1,3,5-triazine?
2,4,6-tris(1,1-difluorobut-3-enyl)-1,3,5-triazine has a molecular weight of 351.29 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(1,1-difluorobut-3-enyl)-1,3,5-triazine is sourced from PubChem (CID 23226951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).