4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(3-chlorophenyl)methyl]-6-(2,3,4,5,6-pentafluorophenoxy)-1,3,5-triazine-2,4-diamine

C22H22ClF5N6O3 — CID 11421456

About 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(3-chlorophenyl)methyl]-6-(2,3,4,5,6-pentafluorophenoxy)-1,3,5-triazine-2,4-diamine

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(3-chlorophenyl)methyl]-6-(2,3,4,5,6-pentafluorophenoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 11421456) has the molecular formula C22H22ClF5N6O3 and a molecular weight of 548.90 g/mol. Its IUPAC name is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(3-chlorophenyl)methyl]-6-(2,3,4,5,6-pentafluorophenoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(3-chlorophenyl)methyl]-6-(2,3,4,5,6-pentafluorophenoxy)-1,3,5-triazine-2,4-diamine
• PubChem CID: 11421456
• Molecular Formula: C22H22ClF5N6O3
• Molecular Weight: 548.90 g/mol
• Exact Mass: 548.14
• IUPAC Name: 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(3-chlorophenyl)methyl]-6-(2,3,4,5,6-pentafluorophenoxy)-1,3,5-triazine-2,4-diamine
• SMILES: NCCOCCOCCNc1nc(NCc2cccc(Cl)c2)nc(Oc2c(F)c(F)c(F)c(F)c2F)n1
• InChI: InChI=1S/C22H22ClF5N6O3/c23-13-3-1-2-12(10-13)11-31-21-32-20(30-5-7-36-9-8-35-6-4-29)33-22(34-21)37-19-17(27)15(25)14(24)16(26)18(19)28/h1-3,10H,4-9,11,29H2,(H2,30,31,32,33,34)
• InChIKey: AYUNBKAHGOJHOH-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 116.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.90
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(3-chlorophenyl)methyl]-6-(2,3,4,5,6-pentafluorophenoxy)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(3-chlorophenyl)methyl]-6-(2,3,4,5,6-pentafluorophenoxy)-1,3,5-triazine-2,4-diamine (CID 11421456) is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(3-chlorophenyl)methyl]-6-(2,3,4,5,6-pentafluorophenoxy)-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(3-chlorophenyl)methyl]-6-(2,3,4,5,6-pentafluorophenoxy)-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(3-chlorophenyl)methyl]-6-(2,3,4,5,6-pentafluorophenoxy)-1,3,5-triazine-2,4-diamine is NCCOCCOCCNc1nc(NCc2cccc(Cl)c2)nc(Oc2c(F)c(F)c(F)c(F)c2F)n1.

What is the InChIKey of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(3-chlorophenyl)methyl]-6-(2,3,4,5,6-pentafluorophenoxy)-1,3,5-triazine-2,4-diamine?

The InChIKey is AYUNBKAHGOJHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF5N6O3/c23-13-3-1-2-12(10-13)11-31-21-32-20(30-5-7-36-9-8-35-6-4-29)33-22(34-21)37-19-17(27)15(25)14(24)16(26)18(19)28/h1-3,10H,4-9,11,29H2,(H2,30,31,32,33,34).

What are the key properties of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(3-chlorophenyl)methyl]-6-(2,3,4,5,6-pentafluorophenoxy)-1,3,5-triazine-2,4-diamine?

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(3-chlorophenyl)methyl]-6-(2,3,4,5,6-pentafluorophenoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 548.90 g/mol, XLogP of 4.03, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(3-chlorophenyl)methyl]-6-(2,3,4,5,6-pentafluorophenoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 11421456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).