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

C21F39N3 — CID 12568336

IUPAC2,4,6-tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3,5-triazine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C21F39N3/c22-4(23,7(28,29)10(34,35)13(40,41)16(46,47)19(52,53)54)1-61-2(5(24,25)8(30,31)11(36,37)14(42,43)17(48,49)20(55,56)57)63-3(62-1)6(26,27)9(32,33)12(38,39)15(44,45)18(50,51)21(58,59)60
InChIKeyZGVPYGSJGGGJLD-UHFFFAOYSA-N
MW1035.17 g/mol
LogP12.46
Rot. Bonds15

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

2,4,6-tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3,5-triazine (PubChem CID 12568336) has the molecular formula C21F39N3 and a molecular weight of 1035.17 g/mol. Its IUPAC name is 2,4,6-tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3,5-triazine
PubChem CID12568336
Molecular FormulaC21F39N3
Molecular Weight1035.17 g/mol
Exact Mass1034.95
IUPAC Name2,4,6-tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3,5-triazine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C21F39N3/c22-4(23,7(28,29)10(34,35)13(40,41)16(46,47)19(52,53)54)1-61-2(5(24,25)8(30,31)11(36,37)14(42,43)17(48,49)20(55,56)57)63-3(62-1)6(26,27)9(32,33)12(38,39)15(44,45)18(50,51)21(58,59)60
InChIKeyZGVPYGSJGGGJLD-UHFFFAOYSA-N
XLogP12.46
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.17
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-Tris(heptafluoropropyl)-1,3,5-triazine
CID 70185
2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine
CID 70072
2,4,6-Tris(pentadecafluoroheptyl)-1,3,5-triazine
CID 550641
2,4,6-Tris(nonadecafluorononyl)-1,3,5-triazine
CID 636356
2,4,6-Tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine
CID 11028301
2,4,6-Tris(undecafluoropentyl)-1,3,5-triazine
CID 13783171
2-Fluoro-4,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine
CID 15522404
2,2-Diazido-4,6-bis(pentadecafluoroheptyl)-1,3,5,2lambda~5~-triazaphosphinine
CID 138394624
2,2-Diazido-2,2-dihydro-4,6-bis(pentadecafluoroheptyl)1,3,5,2-triazaphosphorine
CID 13445781
2,4,6-Tris(nonafluoro-t-butyl)-1,3,5-triazine
CID 549799
2,4,6-Tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1,3,5-triazine
CID 10953348
2-Amino-4,6-bis(heptafluoropropyl)-1,3,5-triazine
CID 15486769

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3,5-triazine (CID 12568336) is 2,4,6-tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3,5-triazine is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 2,4,6-tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3,5-triazine?
The InChIKey is ZGVPYGSJGGGJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21F39N3/c22-4(23,7(28,29)10(34,35)13(40,41)16(46,47)19(52,53)54)1-61-2(5(24,25)8(30,31)11(36,37)14(42,43)17(48,49)20(55,56)57)63-3(62-1)6(26,27)9(32,33)12(38,39)15(44,45)18(50,51)21(58,59)60.
What are the key properties of 2,4,6-tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3,5-triazine?
2,4,6-tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3,5-triazine has a molecular weight of 1035.17 g/mol, XLogP of 12.46, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,3,5-triazine is sourced from PubChem (CID 12568336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).