2-N,4-N-dibenzyl-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine

C24H20F3N5O — CID 101255631

IUPAC2-N,4-N-dibenzyl-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESFC(F)(F)Oc1ccc(-c2nc(NCc3ccccc3)nc(NCc3ccccc3)n2)cc1
InChIInChI=1S/C24H20F3N5O/c25-24(26,27)33-20-13-11-19(12-14-20)21-30-22(28-15-17-7-3-1-4-8-17)32-23(31-21)29-16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H2,28,29,30,31,32)
InChIKeyYKHLQMWHKAGPEX-UHFFFAOYSA-N
MW451.45 g/mol
LogP5.66
Rot. Bonds8

About 2-N,4-N-dibenzyl-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine

2-N,4-N-dibenzyl-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 101255631) has the molecular formula C24H20F3N5O and a molecular weight of 451.45 g/mol. Its IUPAC name is 2-N,4-N-dibenzyl-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-dibenzyl-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID101255631
Molecular FormulaC24H20F3N5O
Molecular Weight451.45 g/mol
Exact Mass451.16
IUPAC Name2-N,4-N-dibenzyl-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESFC(F)(F)Oc1ccc(-c2nc(NCc3ccccc3)nc(NCc3ccccc3)n2)cc1
InChIInChI=1S/C24H20F3N5O/c25-24(26,27)33-20-13-11-19(12-14-20)21-30-22(28-15-17-7-3-1-4-8-17)32-23(31-21)29-16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H2,28,29,30,31,32)
InChIKeyYKHLQMWHKAGPEX-UHFFFAOYSA-N
XLogP5.66
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-dibenzyl-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-dibenzyl-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine (CID 101255631) is 2-N,4-N-dibenzyl-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-dibenzyl-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-dibenzyl-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine is FC(F)(F)Oc1ccc(-c2nc(NCc3ccccc3)nc(NCc3ccccc3)n2)cc1.
What is the InChIKey of 2-N,4-N-dibenzyl-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is YKHLQMWHKAGPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O/c25-24(26,27)33-20-13-11-19(12-14-20)21-30-22(28-15-17-7-3-1-4-8-17)32-23(31-21)29-16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H2,28,29,30,31,32).
What are the key properties of 2-N,4-N-dibenzyl-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
2-N,4-N-dibenzyl-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 451.45 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-dibenzyl-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 101255631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).