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

C17H22F3N5O2 — CID 58040159

IUPAC4-[3-(dimethylamino)propoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(OCCCN(C)C)n1
InChIInChI=1S/C17H22F3N5O2/c1-4-26-15-22-14(23-16(24-15)27-10-6-9-25(2)3)21-13-8-5-7-12(11-13)17(18,19)20/h5,7-8,11H,4,6,9-10H2,1-3H3,(H,21,22,23,24)
InChIKeyZUPDAESRYWWTHC-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.36
Rot. Bonds9

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

4-[3-(dimethylamino)propoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 58040159) has the molecular formula C17H22F3N5O2 and a molecular weight of 385.39 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[3-(dimethylamino)propoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID58040159
Molecular FormulaC17H22F3N5O2
Molecular Weight385.39 g/mol
Exact Mass385.17
IUPAC Name4-[3-(dimethylamino)propoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(OCCCN(C)C)n1
InChIInChI=1S/C17H22F3N5O2/c1-4-26-15-22-14(23-16(24-15)27-10-6-9-25(2)3)21-13-8-5-7-12(11-13)17(18,19)20/h5,7-8,11H,4,6,9-10H2,1-3H3,(H,21,22,23,24)
InChIKeyZUPDAESRYWWTHC-UHFFFAOYSA-N
XLogP3.36
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[3-(dimethylamino)propoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (CID 58040159) is 4-[3-(dimethylamino)propoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[3-(dimethylamino)propoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[3-(dimethylamino)propoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is CCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(OCCCN(C)C)n1.
What is the InChIKey of 4-[3-(dimethylamino)propoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is ZUPDAESRYWWTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O2/c1-4-26-15-22-14(23-16(24-15)27-10-6-9-25(2)3)21-13-8-5-7-12(11-13)17(18,19)20/h5,7-8,11H,4,6,9-10H2,1-3H3,(H,21,22,23,24).
What are the key properties of 4-[3-(dimethylamino)propoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
4-[3-(dimethylamino)propoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 385.39 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propoxy]-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 58040159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).