4-[3-(diethylamino)phenoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

C22H24F3N5O2 — CID 58040346

IUPAC4-[3-(diethylamino)phenoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(Oc2cccc(N(CC)CC)c2)n1
InChIInChI=1S/C22H24F3N5O2/c1-4-30(5-2)17-11-8-12-18(14-17)32-21-28-19(27-20(29-21)31-6-3)26-16-10-7-9-15(13-16)22(23,24)25/h7-14H,4-6H2,1-3H3,(H,26,27,28,29)
InChIKeyUPASCGCQTXGWOH-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.67
Rot. Bonds9

About 4-[3-(diethylamino)phenoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

4-[3-(diethylamino)phenoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 58040346) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 4-[3-(diethylamino)phenoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[3-(diethylamino)phenoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID58040346
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name4-[3-(diethylamino)phenoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(Oc2cccc(N(CC)CC)c2)n1
InChIInChI=1S/C22H24F3N5O2/c1-4-30(5-2)17-11-8-12-18(14-17)32-21-28-19(27-20(29-21)31-6-3)26-16-10-7-9-15(13-16)22(23,24)25/h7-14H,4-6H2,1-3H3,(H,26,27,28,29)
InChIKeyUPASCGCQTXGWOH-UHFFFAOYSA-N
XLogP5.67
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(diethylamino)phenoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[3-(diethylamino)phenoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (CID 58040346) is 4-[3-(diethylamino)phenoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[3-(diethylamino)phenoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[3-(diethylamino)phenoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is CCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(Oc2cccc(N(CC)CC)c2)n1.
What is the InChIKey of 4-[3-(diethylamino)phenoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is UPASCGCQTXGWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-4-30(5-2)17-11-8-12-18(14-17)32-21-28-19(27-20(29-21)31-6-3)26-16-10-7-9-15(13-16)22(23,24)25/h7-14H,4-6H2,1-3H3,(H,26,27,28,29).
What are the key properties of 4-[3-(diethylamino)phenoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
4-[3-(diethylamino)phenoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 447.46 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylamino)phenoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 58040346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).