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

C21H23F3N6 — CID 117092161

IUPAC6-N-benzyl-2-N,2-N-diethyl-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(NCc2ccccc2)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H23F3N6/c1-3-30(4-2)20-28-18(25-14-15-8-6-5-7-9-15)27-19(29-20)26-17-12-10-16(11-13-17)21(22,23)24/h5-13H,3-4,14H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyQUWVJBVMFDHSPX-UHFFFAOYSA-N
MW416.45 g/mol
LogP5.09
Rot. Bonds8

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

6-N-benzyl-2-N,2-N-diethyl-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 117092161) has the molecular formula C21H23F3N6 and a molecular weight of 416.45 g/mol. Its IUPAC name is 6-N-benzyl-2-N,2-N-diethyl-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-benzyl-2-N,2-N-diethyl-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID117092161
Molecular FormulaC21H23F3N6
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Name6-N-benzyl-2-N,2-N-diethyl-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(NCc2ccccc2)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H23F3N6/c1-3-30(4-2)20-28-18(25-14-15-8-6-5-7-9-15)27-19(29-20)26-17-12-10-16(11-13-17)21(22,23)24/h5-13H,3-4,14H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyQUWVJBVMFDHSPX-UHFFFAOYSA-N
XLogP5.09
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-2-N,2-N-diethyl-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-benzyl-2-N,2-N-diethyl-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine (CID 117092161) is 6-N-benzyl-2-N,2-N-diethyl-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-benzyl-2-N,2-N-diethyl-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-benzyl-2-N,2-N-diethyl-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine is CCN(CC)c1nc(NCc2ccccc2)nc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 6-N-benzyl-2-N,2-N-diethyl-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is QUWVJBVMFDHSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6/c1-3-30(4-2)20-28-18(25-14-15-8-6-5-7-9-15)27-19(29-20)26-17-12-10-16(11-13-17)21(22,23)24/h5-13H,3-4,14H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 6-N-benzyl-2-N,2-N-diethyl-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine?
6-N-benzyl-2-N,2-N-diethyl-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 416.45 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-2-N,2-N-diethyl-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 117092161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).