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

C21H9Br3F3N3O3 — CID 102515676

IUPAC2,4,6-tris(4-bromo-3-fluorophenoxy)-1,3,5-triazine
SMILESFc1cc(Oc2nc(Oc3ccc(Br)c(F)c3)nc(Oc3ccc(Br)c(F)c3)n2)ccc1Br
InChIInChI=1S/C21H9Br3F3N3O3/c22-13-4-1-10(7-16(13)25)31-19-28-20(32-11-2-5-14(23)17(26)8-11)30-21(29-19)33-12-3-6-15(24)18(27)9-12/h1-9H
InChIKeyGEJWKQYOKLCDAC-UHFFFAOYSA-N
MW648.03 g/mol
LogP7.95
Rot. Bonds6

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

2,4,6-tris(4-bromo-3-fluorophenoxy)-1,3,5-triazine (PubChem CID 102515676) has the molecular formula C21H9Br3F3N3O3 and a molecular weight of 648.03 g/mol. Its IUPAC name is 2,4,6-tris(4-bromo-3-fluorophenoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(4-bromo-3-fluorophenoxy)-1,3,5-triazine
PubChem CID102515676
Molecular FormulaC21H9Br3F3N3O3
Molecular Weight648.03 g/mol
Exact Mass644.81
IUPAC Name2,4,6-tris(4-bromo-3-fluorophenoxy)-1,3,5-triazine
SMILESFc1cc(Oc2nc(Oc3ccc(Br)c(F)c3)nc(Oc3ccc(Br)c(F)c3)n2)ccc1Br
InChIInChI=1S/C21H9Br3F3N3O3/c22-13-4-1-10(7-16(13)25)31-19-28-20(32-11-2-5-14(23)17(26)8-11)30-21(29-19)33-12-3-6-15(24)18(27)9-12/h1-9H
InChIKeyGEJWKQYOKLCDAC-UHFFFAOYSA-N
XLogP7.95
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.03
LogP ≤ 57.95
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-bromo-3-fluorophenoxy)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(4-bromo-3-fluorophenoxy)-1,3,5-triazine (CID 102515676) is 2,4,6-tris(4-bromo-3-fluorophenoxy)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(4-bromo-3-fluorophenoxy)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(4-bromo-3-fluorophenoxy)-1,3,5-triazine is Fc1cc(Oc2nc(Oc3ccc(Br)c(F)c3)nc(Oc3ccc(Br)c(F)c3)n2)ccc1Br.
What is the InChIKey of 2,4,6-tris(4-bromo-3-fluorophenoxy)-1,3,5-triazine?
The InChIKey is GEJWKQYOKLCDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9Br3F3N3O3/c22-13-4-1-10(7-16(13)25)31-19-28-20(32-11-2-5-14(23)17(26)8-11)30-21(29-19)33-12-3-6-15(24)18(27)9-12/h1-9H.
What are the key properties of 2,4,6-tris(4-bromo-3-fluorophenoxy)-1,3,5-triazine?
2,4,6-tris(4-bromo-3-fluorophenoxy)-1,3,5-triazine has a molecular weight of 648.03 g/mol, XLogP of 7.95, 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-bromo-3-fluorophenoxy)-1,3,5-triazine is sourced from PubChem (CID 102515676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).