tris[bromo(fluoro)methyl]-1,3,5-triazine

• ChemBase ID: 98176
• Molecular Formular: C6H3Br3F3N3
• Molecular Mass: 413.8153296
• Monoisotopic Mass: 410.78291777
• SMILES: n1c(nc(nc1C(Br)F)C(F)Br)C(F)Br
• Canonical SMILES: FC(c1nc(nc(n1)C(Br)F)C(Br)F)Br
• InChI: InChI=1S/C6H3Br3F3N3/c7-1(10)4-13-5(2(8)11)15-6(14-4)3(9)12/h1-3H
• InChIKey: GRLJJIHVVOZKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris[bromo(fluoro)methyl]-1,3,5-triazine
• IUPAC Traditional name: tris[bromo(fluoro)methyl]-1,3,5-triazine
• Synonyms: 2,4,6-Tris[bromo(fluoro)methyl]-1,3,5-triazine 95%

Database IDs

• CAS Number: 402-94-8
• PubChem SID: 162084634
• PubChem CID: 56776454

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1811566
• LogD (pH = 7.4): 3.1811566
• Log P: 3.1811566
• Molar Refractivity: 60.0165 cm^3
• Polarizability: 22.378994 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive