2-chloro-4,6-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine

C25H12ClF34N3O2 — CID 91147237

About 2-chloro-4,6-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine

2-chloro-4,6-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine (PubChem CID 91147237) has the molecular formula C25H12ClF34N3O2 and a molecular weight of 1067.77 g/mol. Its IUPAC name is 2-chloro-4,6-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-chloro-4,6-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine
• PubChem CID: 91147237
• Molecular Formula: C25H12ClF34N3O2
• Molecular Weight: 1067.77 g/mol
• Exact Mass: 1067.01
• IUPAC Name: 2-chloro-4,6-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine
• SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOc1nc(Cl)nc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1
• InChI: InChI=1S/C25H12ClF34N3O2/c26-7-61-8(64-5-1-3-10(27,28)12(31,32)14(35,36)16(39,40)18(43,44)20(47,48)22(51,52)24(55,56)57)63-9(62-7)65-6-2-4-11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)21(49,50)23(53,54)25(58,59)60/h1-6H2
• InChIKey: VKJWLVFPDNNASN-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.77
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine?

The IUPAC name of 2-chloro-4,6-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine (CID 91147237) is 2-chloro-4,6-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine.

What is the SMILES notation for 2-chloro-4,6-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine?

The canonical SMILES for 2-chloro-4,6-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOc1nc(Cl)nc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1.

What is the InChIKey of 2-chloro-4,6-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine?

The InChIKey is VKJWLVFPDNNASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12ClF34N3O2/c26-7-61-8(64-5-1-3-10(27,28)12(31,32)14(35,36)16(39,40)18(43,44)20(47,48)22(51,52)24(55,56)57)63-9(62-7)65-6-2-4-11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)21(49,50)23(53,54)25(58,59)60/h1-6H2.

What are the key properties of 2-chloro-4,6-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine?

2-chloro-4,6-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine has a molecular weight of 1067.77 g/mol, XLogP of 12.86, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4,6-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-1,3,5-triazine is sourced from PubChem (CID 91147237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).