2,4-bis(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(bromomethyl)-5-phenyl-1,3,4-oxadiazole;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine

C44H20BrCl18F3N12O — CID 159250807

About 2,4-bis(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(bromomethyl)-5-phenyl-1,3,4-oxadiazole;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine

2,4-bis(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(bromomethyl)-5-phenyl-1,3,4-oxadiazole;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 159250807) has the molecular formula C44H20BrCl18F3N12O and a molecular weight of 1507.78 g/mol. Its IUPAC name is 2,4-bis(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(bromomethyl)-5-phenyl-1,3,4-oxadiazole;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-bis(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(bromomethyl)-5-phenyl-1,3,4-oxadiazole;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine
• PubChem CID: 159250807
• Molecular Formula: C44H20BrCl18F3N12O
• Molecular Weight: 1507.78 g/mol
• Exact Mass: 1497.54
• IUPAC Name: 2,4-bis(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(bromomethyl)-5-phenyl-1,3,4-oxadiazole;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine
• SMILES: BrCc1nnc(-c2ccccc2)o1.ClC(Cl)(Cl)c1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1.FC(F)(F)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.[C-]#[N+]c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
• InChI: InChI=1S/C12H4Cl6F3N3.C12H4Cl6N4.C11H5Cl6N3.C9H7BrN2O/c13-10(14,15)8-22-7(23-9(24-8)11(16,17)18)5-1-3-6(4-2-5)12(19,20)21;1-19-7-4-2-6(3-5-7)8-20-9(11(13,14)15)22-10(21-8)12(16,17)18;12-10(13,14)8-18-7(6-4-2-1-3-5-6)19-9(20-8)11(15,16)17;10-6-8-11-12-9(13-8)7-4-2-1-3-5-7/h1-4H;2-5H;1-5H;1-5H,6H2
• InChIKey: KVGUDIBRABUYRS-UHFFFAOYSA-N
• XLogP: 19.78
• TPSA: 159.29 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1507.78
LogP ≤ 5	19.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(bromomethyl)-5-phenyl-1,3,4-oxadiazole;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine?

The IUPAC name of 2,4-bis(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(bromomethyl)-5-phenyl-1,3,4-oxadiazole;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 159250807) is 2,4-bis(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(bromomethyl)-5-phenyl-1,3,4-oxadiazole;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine.

What is the SMILES notation for 2,4-bis(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(bromomethyl)-5-phenyl-1,3,4-oxadiazole;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine?

The canonical SMILES for 2,4-bis(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(bromomethyl)-5-phenyl-1,3,4-oxadiazole;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine is BrCc1nnc(-c2ccccc2)o1.ClC(Cl)(Cl)c1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1.FC(F)(F)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.[C-]#[N+]c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.

What is the InChIKey of 2,4-bis(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(bromomethyl)-5-phenyl-1,3,4-oxadiazole;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine?

The InChIKey is KVGUDIBRABUYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl6F3N3.C12H4Cl6N4.C11H5Cl6N3.C9H7BrN2O/c13-10(14,15)8-22-7(23-9(24-8)11(16,17)18)5-1-3-6(4-2-5)12(19,20)21;1-19-7-4-2-6(3-5-7)8-20-9(11(13,14)15)22-10(21-8)12(16,17)18;12-10(13,14)8-18-7(6-4-2-1-3-5-6)19-9(20-8)11(15,16)17;10-6-8-11-12-9(13-8)7-4-2-1-3-5-7/h1-4H;2-5H;1-5H;1-5H,6H2.

What are the key properties of 2,4-bis(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(bromomethyl)-5-phenyl-1,3,4-oxadiazole;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine?

2,4-bis(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(bromomethyl)-5-phenyl-1,3,4-oxadiazole;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 1507.78 g/mol, XLogP of 19.78, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(bromomethyl)-5-phenyl-1,3,4-oxadiazole;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 159250807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).