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

C19H22F6N6O — CID 177372242

IUPAC4-[1-[2,5-bis(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCCC(Oc1cc(C(F)(F)F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C19H22F6N6O/c1-3-13(15-27-16(26)29-17(28-15)31-8-6-30(2)7-9-31)32-14-10-11(18(20,21)22)4-5-12(14)19(23,24)25/h4-5,10,13H,3,6-9H2,1-2H3,(H2,26,27,28,29)
InChIKeyYDDRYYASSGIIFK-UHFFFAOYSA-N
MW464.41 g/mol
LogP3.77
Rot. Bonds5

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

4-[1-[2,5-bis(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 177372242) has the molecular formula C19H22F6N6O and a molecular weight of 464.41 g/mol. Its IUPAC name is 4-[1-[2,5-bis(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[1-[2,5-bis(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
PubChem CID177372242
Molecular FormulaC19H22F6N6O
Molecular Weight464.41 g/mol
Exact Mass464.18
IUPAC Name4-[1-[2,5-bis(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCCC(Oc1cc(C(F)(F)F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C19H22F6N6O/c1-3-13(15-27-16(26)29-17(28-15)31-8-6-30(2)7-9-31)32-14-10-11(18(20,21)22)4-5-12(14)19(23,24)25/h4-5,10,13H,3,6-9H2,1-2H3,(H2,26,27,28,29)
InChIKeyYDDRYYASSGIIFK-UHFFFAOYSA-N
XLogP3.77
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2,5-bis(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[1-[2,5-bis(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (CID 177372242) is 4-[1-[2,5-bis(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[1-[2,5-bis(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[1-[2,5-bis(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is CCC(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]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is YDDRYYASSGIIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6N6O/c1-3-13(15-27-16(26)29-17(28-15)31-8-6-30(2)7-9-31)32-14-10-11(18(20,21)22)4-5-12(14)19(23,24)25/h4-5,10,13H,3,6-9H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 4-[1-[2,5-bis(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
4-[1-[2,5-bis(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 464.41 g/mol, XLogP of 3.77, 5 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]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 177372242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).