4-[1-[2,5-bis(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

C18H20F6N6O — CID 177372241

IUPAC4-[1-[2,5-bis(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCC(Oc1cc(C(F)(F)F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C18H20F6N6O/c1-10(14-26-15(25)28-16(27-14)30-7-5-29(2)6-8-30)31-13-9-11(17(19,20)21)3-4-12(13)18(22,23)24/h3-4,9-10H,5-8H2,1-2H3,(H2,25,26,27,28)
InChIKeyOWRAOAOTYDAVKX-UHFFFAOYSA-N
MW450.39 g/mol
LogP3.38
Rot. Bonds4

About 4-[1-[2,5-bis(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

4-[1-[2,5-bis(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 177372241) has the molecular formula C18H20F6N6O and a molecular weight of 450.39 g/mol. Its IUPAC name is 4-[1-[2,5-bis(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[1-[2,5-bis(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
PubChem CID177372241
Molecular FormulaC18H20F6N6O
Molecular Weight450.39 g/mol
Exact Mass450.16
IUPAC Name4-[1-[2,5-bis(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCC(Oc1cc(C(F)(F)F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C18H20F6N6O/c1-10(14-26-15(25)28-16(27-14)30-7-5-29(2)6-8-30)31-13-9-11(17(19,20)21)3-4-12(13)18(22,23)24/h3-4,9-10H,5-8H2,1-2H3,(H2,25,26,27,28)
InChIKeyOWRAOAOTYDAVKX-UHFFFAOYSA-N
XLogP3.38
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1-[2,5-bis(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2,5-bis(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[1-[2,5-bis(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (CID 177372241) is 4-[1-[2,5-bis(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[1-[2,5-bis(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[1-[2,5-bis(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is CC(Oc1cc(C(F)(F)F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1.
What is the InChIKey of 4-[1-[2,5-bis(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is OWRAOAOTYDAVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6N6O/c1-10(14-26-15(25)28-16(27-14)30-7-5-29(2)6-8-30)31-13-9-11(17(19,20)21)3-4-12(13)18(22,23)24/h3-4,9-10H,5-8H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 4-[1-[2,5-bis(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
4-[1-[2,5-bis(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 450.39 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2,5-bis(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 177372241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).