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

C21H12F3N3O3 — CID 10573660

IUPAC2,4,6-tris(4-fluorophenoxy)-1,3,5-triazine
SMILESFc1ccc(Oc2nc(Oc3ccc(F)cc3)nc(Oc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H12F3N3O3/c22-13-1-7-16(8-2-13)28-19-25-20(29-17-9-3-14(23)4-10-17)27-21(26-19)30-18-11-5-15(24)6-12-18/h1-12H
InChIKeyTYHKTTWKMHAJHB-UHFFFAOYSA-N
MW411.34 g/mol
LogP5.67
Rot. Bonds6

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

2,4,6-tris(4-fluorophenoxy)-1,3,5-triazine (PubChem CID 10573660) has the molecular formula C21H12F3N3O3 and a molecular weight of 411.34 g/mol. Its IUPAC name is 2,4,6-tris(4-fluorophenoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(4-fluorophenoxy)-1,3,5-triazine
PubChem CID10573660
Molecular FormulaC21H12F3N3O3
Molecular Weight411.34 g/mol
Exact Mass411.08
IUPAC Name2,4,6-tris(4-fluorophenoxy)-1,3,5-triazine
SMILESFc1ccc(Oc2nc(Oc3ccc(F)cc3)nc(Oc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H12F3N3O3/c22-13-1-7-16(8-2-13)28-19-25-20(29-17-9-3-14(23)4-10-17)27-21(26-19)30-18-11-5-15(24)6-12-18/h1-12H
InChIKeyTYHKTTWKMHAJHB-UHFFFAOYSA-N
XLogP5.67
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.34
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(4-fluorophenoxy)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(4-fluorophenoxy)-1,3,5-triazine (CID 10573660) is 2,4,6-tris(4-fluorophenoxy)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(4-fluorophenoxy)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(4-fluorophenoxy)-1,3,5-triazine is Fc1ccc(Oc2nc(Oc3ccc(F)cc3)nc(Oc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 2,4,6-tris(4-fluorophenoxy)-1,3,5-triazine?
The InChIKey is TYHKTTWKMHAJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N3O3/c22-13-1-7-16(8-2-13)28-19-25-20(29-17-9-3-14(23)4-10-17)27-21(26-19)30-18-11-5-15(24)6-12-18/h1-12H.
What are the key properties of 2,4,6-tris(4-fluorophenoxy)-1,3,5-triazine?
2,4,6-tris(4-fluorophenoxy)-1,3,5-triazine has a molecular weight of 411.34 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(4-fluorophenoxy)-1,3,5-triazine is sourced from PubChem (CID 10573660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).