2-N-[4-(aminomethyl)phenyl]-4-N-[[3-(aminomethyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

C20H22F3N7O — CID 67074644

IUPAC2-N-[4-(aminomethyl)phenyl]-4-N-[[3-(aminomethyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESNCc1ccc(Nc2nc(NCc3cccc(CN)c3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C20H22F3N7O/c21-20(22,23)12-31-19-29-17(26-11-15-3-1-2-14(8-15)10-25)28-18(30-19)27-16-6-4-13(9-24)5-7-16/h1-8H,9-12,24-25H2,(H2,26,27,28,29,30)
InChIKeyGXMMYKPLBLQXIF-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.09
Rot. Bonds9

About 2-N-[4-(aminomethyl)phenyl]-4-N-[[3-(aminomethyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

2-N-[4-(aminomethyl)phenyl]-4-N-[[3-(aminomethyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 67074644) has the molecular formula C20H22F3N7O and a molecular weight of 433.44 g/mol. Its IUPAC name is 2-N-[4-(aminomethyl)phenyl]-4-N-[[3-(aminomethyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(aminomethyl)phenyl]-4-N-[[3-(aminomethyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID67074644
Molecular FormulaC20H22F3N7O
Molecular Weight433.44 g/mol
Exact Mass433.18
IUPAC Name2-N-[4-(aminomethyl)phenyl]-4-N-[[3-(aminomethyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESNCc1ccc(Nc2nc(NCc3cccc(CN)c3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C20H22F3N7O/c21-20(22,23)12-31-19-29-17(26-11-15-3-1-2-14(8-15)10-25)28-18(30-19)27-16-6-4-13(9-24)5-7-16/h1-8H,9-12,24-25H2,(H2,26,27,28,29,30)
InChIKeyGXMMYKPLBLQXIF-UHFFFAOYSA-N
XLogP3.09
TPSA124.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(aminomethyl)phenyl]-4-N-[[3-(aminomethyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[4-(aminomethyl)phenyl]-4-N-[[3-(aminomethyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (CID 67074644) is 2-N-[4-(aminomethyl)phenyl]-4-N-[[3-(aminomethyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(aminomethyl)phenyl]-4-N-[[3-(aminomethyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[4-(aminomethyl)phenyl]-4-N-[[3-(aminomethyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is NCc1ccc(Nc2nc(NCc3cccc(CN)c3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of 2-N-[4-(aminomethyl)phenyl]-4-N-[[3-(aminomethyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is GXMMYKPLBLQXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O/c21-20(22,23)12-31-19-29-17(26-11-15-3-1-2-14(8-15)10-25)28-18(30-19)27-16-6-4-13(9-24)5-7-16/h1-8H,9-12,24-25H2,(H2,26,27,28,29,30).
What are the key properties of 2-N-[4-(aminomethyl)phenyl]-4-N-[[3-(aminomethyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
2-N-[4-(aminomethyl)phenyl]-4-N-[[3-(aminomethyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 433.44 g/mol, XLogP of 3.09, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(aminomethyl)phenyl]-4-N-[[3-(aminomethyl)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 67074644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).