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

C23H25F3N6O2 — CID 117094556

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(NCc2cccc(C(F)(F)F)c2)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C23H25F3N6O2/c1-3-32(4-2)22-30-20(27-12-15-6-5-7-17(10-15)23(24,25)26)29-21(31-22)28-13-16-8-9-18-19(11-16)34-14-33-18/h5-11H,3-4,12-14H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyGKJQRCDTGCUTLR-UHFFFAOYSA-N
MW474.49 g/mol
LogP4.69
Rot. Bonds9

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

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 117094556) has the molecular formula C23H25F3N6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID117094556
Molecular FormulaC23H25F3N6O2
Molecular Weight474.49 g/mol
Exact Mass474.20
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(NCc2cccc(C(F)(F)F)c2)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C23H25F3N6O2/c1-3-32(4-2)22-30-20(27-12-15-6-5-7-17(10-15)23(24,25)26)29-21(31-22)28-13-16-8-9-18-19(11-16)34-14-33-18/h5-11H,3-4,12-14H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyGKJQRCDTGCUTLR-UHFFFAOYSA-N
XLogP4.69
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine (CID 117094556) is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine is CCN(CC)c1nc(NCc2cccc(C(F)(F)F)c2)nc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is GKJQRCDTGCUTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O2/c1-3-32(4-2)22-30-20(27-12-15-6-5-7-17(10-15)23(24,25)26)29-21(31-22)28-13-16-8-9-18-19(11-16)34-14-33-18/h5-11H,3-4,12-14H2,1-2H3,(H2,27,28,29,30,31).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 474.49 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 117094556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).