4-[2-[4-(diethylamino)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

C24H25F6N5O — CID 58039876

About 4-[2-[4-(diethylamino)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

4-[2-[4-(diethylamino)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 58039876) has the molecular formula C24H25F6N5O and a molecular weight of 513.49 g/mol. Its IUPAC name is 4-[2-[4-(diethylamino)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[2-[4-(diethylamino)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
• PubChem CID: 58039876
• Molecular Formula: C24H25F6N5O
• Molecular Weight: 513.49 g/mol
• Exact Mass: 513.20
• IUPAC Name: 4-[2-[4-(diethylamino)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
• SMILES: CCN(CC)c1ccc(CCc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C24H25F6N5O/c1-3-35(4-2)19-11-8-16(9-12-19)10-13-20-32-21(34-22(33-20)36-15-23(25,26)27)31-18-7-5-6-17(14-18)24(28,29)30/h5-9,11-12,14H,3-4,10,13,15H2,1-2H3,(H,31,32,33,34)
• InChIKey: XJGNYZSZIHBAJZ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(diethylamino)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?

The IUPAC name of 4-[2-[4-(diethylamino)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (CID 58039876) is 4-[2-[4-(diethylamino)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[2-[4-(diethylamino)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[2-[4-(diethylamino)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is CCN(CC)c1ccc(CCc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)cc1.

What is the InChIKey of 4-[2-[4-(diethylamino)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?

The InChIKey is XJGNYZSZIHBAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6N5O/c1-3-35(4-2)19-11-8-16(9-12-19)10-13-20-32-21(34-22(33-20)36-15-23(25,26)27)31-18-7-5-6-17(14-18)24(28,29)30/h5-9,11-12,14H,3-4,10,13,15H2,1-2H3,(H,31,32,33,34).

What are the key properties of 4-[2-[4-(diethylamino)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?

4-[2-[4-(diethylamino)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 513.49 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(diethylamino)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 58039876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).