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

C18H22F4N6O — CID 177372240

IUPAC4-[1-[5-fluoro-2-(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCCC(Oc1cc(F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C18H22F4N6O/c1-3-13(29-14-10-11(19)4-5-12(14)18(20,21)22)15-24-16(23)26-17(25-15)28-8-6-27(2)7-9-28/h4-5,10,13H,3,6-9H2,1-2H3,(H2,23,24,25,26)
InChIKeyCHSQMFLFLYXMGA-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.89
Rot. Bonds5

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

4-[1-[5-fluoro-2-(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 177372240) has the molecular formula C18H22F4N6O and a molecular weight of 414.41 g/mol. Its IUPAC name is 4-[1-[5-fluoro-2-(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[1-[5-fluoro-2-(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
PubChem CID177372240
Molecular FormulaC18H22F4N6O
Molecular Weight414.41 g/mol
Exact Mass414.18
IUPAC Name4-[1-[5-fluoro-2-(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCCC(Oc1cc(F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C18H22F4N6O/c1-3-13(29-14-10-11(19)4-5-12(14)18(20,21)22)15-24-16(23)26-17(25-15)28-8-6-27(2)7-9-28/h4-5,10,13H,3,6-9H2,1-2H3,(H2,23,24,25,26)
InChIKeyCHSQMFLFLYXMGA-UHFFFAOYSA-N
XLogP2.89
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-fluoro-2-(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[1-[5-fluoro-2-(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (CID 177372240) is 4-[1-[5-fluoro-2-(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[1-[5-fluoro-2-(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[1-[5-fluoro-2-(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is CCC(Oc1cc(F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1.
What is the InChIKey of 4-[1-[5-fluoro-2-(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is CHSQMFLFLYXMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F4N6O/c1-3-13(29-14-10-11(19)4-5-12(14)18(20,21)22)15-24-16(23)26-17(25-15)28-8-6-27(2)7-9-28/h4-5,10,13H,3,6-9H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-[1-[5-fluoro-2-(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
4-[1-[5-fluoro-2-(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 414.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-fluoro-2-(trifluoromethyl)phenoxy]propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 177372240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).