6-N-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]butyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine

C30H28F12N10O2 — CID 3094597

About 6-N-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]butyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine

6-N-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]butyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 3094597) has the molecular formula C30H28F12N10O2 and a molecular weight of 788.60 g/mol. Its IUPAC name is 6-N-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]butyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 6-N-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]butyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 3094597
• Molecular Formula: C30H28F12N10O2
• Molecular Weight: 788.60 g/mol
• Exact Mass: 788.22
• IUPAC Name: 6-N-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]butyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: Cc1ccc(Nc2nc(NCCCCNc3nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n3)nc(Nc3ccc(C)cc3)n2)cc1
• InChI: InChI=1S/C30H28F12N10O2/c1-15-5-9-17(10-6-15)45-23-47-21(48-24(49-23)46-18-11-7-16(2)8-12-18)43-13-3-4-14-44-22-50-25(53-19(27(31,32)33)28(34,35)36)52-26(51-22)54-20(29(37,38)39)30(40,41)42/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,44,50,51,52)(H3,43,45,46,47,48,49)
• InChIKey: LYHUNYXBVHVPQT-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 143.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.60
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]butyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 6-N-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]butyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine (CID 3094597) is 6-N-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]butyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 6-N-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]butyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 6-N-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]butyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine is Cc1ccc(Nc2nc(NCCCCNc3nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n3)nc(Nc3ccc(C)cc3)n2)cc1.

What is the InChIKey of 6-N-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]butyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is LYHUNYXBVHVPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F12N10O2/c1-15-5-9-17(10-6-15)45-23-47-21(48-24(49-23)46-18-11-7-16(2)8-12-18)43-13-3-4-14-44-22-50-25(53-19(27(31,32)33)28(34,35)36)52-26(51-22)54-20(29(37,38)39)30(40,41)42/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,44,50,51,52)(H3,43,45,46,47,48,49).

What are the key properties of 6-N-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]butyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?

6-N-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]butyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 788.60 g/mol, XLogP of 8.21, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[4-[[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]butyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 3094597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).