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

C18F30I3N3 — CID 10931235

IUPAC2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-5-iodopentyl)-1,3,5-triazine
SMILESFC(F)(I)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)I)nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I)n1
InChIInChI=1S/C18F30I3N3/c19-4(20,7(25,26)10(31,32)13(37,38)16(43,44)49)1-52-2(5(21,22)8(27,28)11(33,34)14(39,40)17(45,46)50)54-3(53-1)6(23,24)9(29,30)12(35,36)15(41,42)18(47,48)51
InChIKeyLOYHRIYWZWAPDH-UHFFFAOYSA-N
MW1208.87 g/mol
LogP11.95
Rot. Bonds15

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

2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-5-iodopentyl)-1,3,5-triazine (PubChem CID 10931235) has the molecular formula C18F30I3N3 and a molecular weight of 1208.87 g/mol. Its IUPAC name is 2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-5-iodopentyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-5-iodopentyl)-1,3,5-triazine
PubChem CID10931235
Molecular FormulaC18F30I3N3
Molecular Weight1208.87 g/mol
Exact Mass1208.67
IUPAC Name2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-5-iodopentyl)-1,3,5-triazine
SMILESFC(F)(I)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)I)nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I)n1
InChIInChI=1S/C18F30I3N3/c19-4(20,7(25,26)10(31,32)13(37,38)16(43,44)49)1-52-2(5(21,22)8(27,28)11(33,34)14(39,40)17(45,46)50)54-3(53-1)6(23,24)9(29,30)12(35,36)15(41,42)18(47,48)51
InChIKeyLOYHRIYWZWAPDH-UHFFFAOYSA-N
XLogP11.95
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001208.87
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-5-iodopentyl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-5-iodopentyl)-1,3,5-triazine (CID 10931235) is 2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-5-iodopentyl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-5-iodopentyl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-5-iodopentyl)-1,3,5-triazine is FC(F)(I)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)I)nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I)n1.
What is the InChIKey of 2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-5-iodopentyl)-1,3,5-triazine?
The InChIKey is LOYHRIYWZWAPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18F30I3N3/c19-4(20,7(25,26)10(31,32)13(37,38)16(43,44)49)1-52-2(5(21,22)8(27,28)11(33,34)14(39,40)17(45,46)50)54-3(53-1)6(23,24)9(29,30)12(35,36)15(41,42)18(47,48)51.
What are the key properties of 2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-5-iodopentyl)-1,3,5-triazine?
2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-5-iodopentyl)-1,3,5-triazine has a molecular weight of 1208.87 g/mol, XLogP of 11.95, 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-decafluoro-5-iodopentyl)-1,3,5-triazine is sourced from PubChem (CID 10931235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).