2-(4-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-dichlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-difluorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine

C45H14Cl27F2N13 — CID 159236253

About 2-(4-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-dichlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-difluorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine

2-(4-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-dichlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-difluorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 159236253) has the molecular formula C45H14Cl27F2N13 and a molecular weight of 1731.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-dichlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-difluorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-dichlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-difluorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
• PubChem CID: 159236253
• Molecular Formula: C45H14Cl27F2N13
• Molecular Weight: 1731.92 g/mol
• Exact Mass: 1718.31
• IUPAC Name: 2-(4-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-dichlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-difluorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
• SMILES: Clc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.Clc1cccc(Cl)c1-c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1.Fc1cccc(F)c1-c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1.[C-]#[N+]c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
• InChI: InChI=1S/C12H4Cl6N4.C11H3Cl8N3.C11H4Cl7N3.C11H3Cl6F2N3/c1-19-7-4-2-6(3-5-7)8-20-9(11(13,14)15)22-10(21-8)12(16,17)18;12-4-2-1-3-5(13)6(4)7-20-8(10(14,15)16)22-9(21-7)11(17,18)19;12-6-3-1-5(2-4-6)7-19-8(10(13,14)15)21-9(20-7)11(16,17)18;12-10(13,14)8-20-7(21-9(22-8)11(15,16)17)6-4(18)2-1-3-5(6)19/h2-5H;1-3H;1-4H;1-3H
• InChIKey: KTMVKYJGEAPUJA-UHFFFAOYSA-N
• XLogP: 23.56
• TPSA: 159.04 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1731.92
LogP ≤ 5	23.56
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-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-dichlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-difluorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?

The IUPAC name of 2-(4-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-dichlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-difluorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 159236253) is 2-(4-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-dichlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-difluorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine.

What is the SMILES notation for 2-(4-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-dichlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-difluorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?

The canonical SMILES for 2-(4-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-dichlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-difluorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine is Clc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.Clc1cccc(Cl)c1-c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1.Fc1cccc(F)c1-c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1.[C-]#[N+]c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.

What is the InChIKey of 2-(4-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-dichlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-difluorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?

The InChIKey is KTMVKYJGEAPUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl6N4.C11H3Cl8N3.C11H4Cl7N3.C11H3Cl6F2N3/c1-19-7-4-2-6(3-5-7)8-20-9(11(13,14)15)22-10(21-8)12(16,17)18;12-4-2-1-3-5(13)6(4)7-20-8(10(14,15)16)22-9(21-7)11(17,18)19;12-6-3-1-5(2-4-6)7-19-8(10(13,14)15)21-9(20-7)11(16,17)18;12-10(13,14)8-20-7(21-9(22-8)11(15,16)17)6-4(18)2-1-3-5(6)19/h2-5H;1-3H;1-4H;1-3H.

What are the key properties of 2-(4-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-dichlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-difluorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?

2-(4-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-dichlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-difluorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 1731.92 g/mol, XLogP of 23.56, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-dichlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(2,6-difluorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 159236253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).