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

C12H6F12I3N3 — CID 177370639

IUPAC2,4,6-tris(1,1,3,3-tetrafluoro-3-iodopropyl)-1,3,5-triazine
SMILESFC(F)(I)CC(F)(F)c1nc(C(F)(F)CC(F)(F)I)nc(C(F)(F)CC(F)(F)I)n1
InChIInChI=1S/C12H6F12I3N3/c13-7(14,1-10(19,20)25)4-28-5(8(15,16)2-11(21,22)26)30-6(29-4)9(17,18)3-12(23,24)27/h1-3H2
InChIKeyUTMUXQYNKULUQQ-UHFFFAOYSA-N
MW800.89 g/mol
LogP7.40
Rot. Bonds9

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

2,4,6-tris(1,1,3,3-tetrafluoro-3-iodopropyl)-1,3,5-triazine (PubChem CID 177370639) has the molecular formula C12H6F12I3N3 and a molecular weight of 800.89 g/mol. Its IUPAC name is 2,4,6-tris(1,1,3,3-tetrafluoro-3-iodopropyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(1,1,3,3-tetrafluoro-3-iodopropyl)-1,3,5-triazine
PubChem CID177370639
Molecular FormulaC12H6F12I3N3
Molecular Weight800.89 g/mol
Exact Mass800.75
IUPAC Name2,4,6-tris(1,1,3,3-tetrafluoro-3-iodopropyl)-1,3,5-triazine
SMILESFC(F)(I)CC(F)(F)c1nc(C(F)(F)CC(F)(F)I)nc(C(F)(F)CC(F)(F)I)n1
InChIInChI=1S/C12H6F12I3N3/c13-7(14,1-10(19,20)25)4-28-5(8(15,16)2-11(21,22)26)30-6(29-4)9(17,18)3-12(23,24)27/h1-3H2
InChIKeyUTMUXQYNKULUQQ-UHFFFAOYSA-N
XLogP7.40
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.89
LogP ≤ 57.40
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(1,1,3,3-tetrafluoro-3-iodopropyl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(1,1,3,3-tetrafluoro-3-iodopropyl)-1,3,5-triazine (CID 177370639) is 2,4,6-tris(1,1,3,3-tetrafluoro-3-iodopropyl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(1,1,3,3-tetrafluoro-3-iodopropyl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(1,1,3,3-tetrafluoro-3-iodopropyl)-1,3,5-triazine is FC(F)(I)CC(F)(F)c1nc(C(F)(F)CC(F)(F)I)nc(C(F)(F)CC(F)(F)I)n1.
What is the InChIKey of 2,4,6-tris(1,1,3,3-tetrafluoro-3-iodopropyl)-1,3,5-triazine?
The InChIKey is UTMUXQYNKULUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F12I3N3/c13-7(14,1-10(19,20)25)4-28-5(8(15,16)2-11(21,22)26)30-6(29-4)9(17,18)3-12(23,24)27/h1-3H2.
What are the key properties of 2,4,6-tris(1,1,3,3-tetrafluoro-3-iodopropyl)-1,3,5-triazine?
2,4,6-tris(1,1,3,3-tetrafluoro-3-iodopropyl)-1,3,5-triazine has a molecular weight of 800.89 g/mol, XLogP of 7.40, 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(1,1,3,3-tetrafluoro-3-iodopropyl)-1,3,5-triazine is sourced from PubChem (CID 177370639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).