2-N,2-N-diethyl-6-N-(2-phenoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine

C22H25F3N6O — CID 117092046

IUPAC2-N,2-N-diethyl-6-N-(2-phenoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(NCCOc2ccccc2)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H25F3N6O/c1-3-31(4-2)21-29-19(26-14-15-32-18-8-6-5-7-9-18)28-20(30-21)27-17-12-10-16(11-13-17)22(23,24)25/h5-13H,3-4,14-15H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyGWZLMCSDOURYKA-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.97
Rot. Bonds10

About 2-N,2-N-diethyl-6-N-(2-phenoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine

2-N,2-N-diethyl-6-N-(2-phenoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 117092046) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-N,2-N-diethyl-6-N-(2-phenoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,2-N-diethyl-6-N-(2-phenoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID117092046
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name2-N,2-N-diethyl-6-N-(2-phenoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(NCCOc2ccccc2)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H25F3N6O/c1-3-31(4-2)21-29-19(26-14-15-32-18-8-6-5-7-9-18)28-20(30-21)27-17-12-10-16(11-13-17)22(23,24)25/h5-13H,3-4,14-15H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyGWZLMCSDOURYKA-UHFFFAOYSA-N
XLogP4.97
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-diethyl-6-N-(2-phenoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,2-N-diethyl-6-N-(2-phenoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine (CID 117092046) is 2-N,2-N-diethyl-6-N-(2-phenoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,2-N-diethyl-6-N-(2-phenoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,2-N-diethyl-6-N-(2-phenoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine is CCN(CC)c1nc(NCCOc2ccccc2)nc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-N,2-N-diethyl-6-N-(2-phenoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is GWZLMCSDOURYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O/c1-3-31(4-2)21-29-19(26-14-15-32-18-8-6-5-7-9-18)28-20(30-21)27-17-12-10-16(11-13-17)22(23,24)25/h5-13H,3-4,14-15H2,1-2H3,(H2,26,27,28,29,30).
What are the key properties of 2-N,2-N-diethyl-6-N-(2-phenoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?
2-N,2-N-diethyl-6-N-(2-phenoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 446.48 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-diethyl-6-N-(2-phenoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 117092046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).