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

C17H20F4N6O — CID 177372237

IUPAC4-[1-[2-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCC(Oc1cc(C(F)(F)F)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C17H20F4N6O/c1-10(28-13-9-11(17(19,20)21)3-4-12(13)18)14-23-15(22)25-16(24-14)27-7-5-26(2)6-8-27/h3-4,9-10H,5-8H2,1-2H3,(H2,22,23,24,25)
InChIKeyMQKYKBUIIVGNTD-UHFFFAOYSA-N
MW400.38 g/mol
LogP2.50
Rot. Bonds4

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

4-[1-[2-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 177372237) has the molecular formula C17H20F4N6O and a molecular weight of 400.38 g/mol. Its IUPAC name is 4-[1-[2-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[1-[2-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
PubChem CID177372237
Molecular FormulaC17H20F4N6O
Molecular Weight400.38 g/mol
Exact Mass400.16
IUPAC Name4-[1-[2-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCC(Oc1cc(C(F)(F)F)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C17H20F4N6O/c1-10(28-13-9-11(17(19,20)21)3-4-12(13)18)14-23-15(22)25-16(24-14)27-7-5-26(2)6-8-27/h3-4,9-10H,5-8H2,1-2H3,(H2,22,23,24,25)
InChIKeyMQKYKBUIIVGNTD-UHFFFAOYSA-N
XLogP2.50
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[1-[2-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (CID 177372237) is 4-[1-[2-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[1-[2-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[1-[2-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is CC(Oc1cc(C(F)(F)F)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1.
What is the InChIKey of 4-[1-[2-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is MQKYKBUIIVGNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4N6O/c1-10(28-13-9-11(17(19,20)21)3-4-12(13)18)14-23-15(22)25-16(24-14)27-7-5-26(2)6-8-27/h3-4,9-10H,5-8H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-[1-[2-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
4-[1-[2-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 400.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 177372237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).