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

C21H21F3N4O — CID 58039485

IUPAC4-ethoxy-6-(3-propan-2-ylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(-c2cccc(C(C)C)c2)n1
InChIInChI=1S/C21H21F3N4O/c1-4-29-20-27-18(15-8-5-7-14(11-15)13(2)3)26-19(28-20)25-17-10-6-9-16(12-17)21(22,23)24/h5-13H,4H2,1-3H3,(H,25,26,27,28)
InChIKeyPRYODJIATWSLIS-UHFFFAOYSA-N
MW402.42 g/mol
LogP5.82
Rot. Bonds6

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

4-ethoxy-6-(3-propan-2-ylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 58039485) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 4-ethoxy-6-(3-propan-2-ylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-ethoxy-6-(3-propan-2-ylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID58039485
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name4-ethoxy-6-(3-propan-2-ylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(-c2cccc(C(C)C)c2)n1
InChIInChI=1S/C21H21F3N4O/c1-4-29-20-27-18(15-8-5-7-14(11-15)13(2)3)26-19(28-20)25-17-10-6-9-16(12-17)21(22,23)24/h5-13H,4H2,1-3H3,(H,25,26,27,28)
InChIKeyPRYODJIATWSLIS-UHFFFAOYSA-N
XLogP5.82
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-6-(3-propan-2-ylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-ethoxy-6-(3-propan-2-ylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (CID 58039485) is 4-ethoxy-6-(3-propan-2-ylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-ethoxy-6-(3-propan-2-ylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-ethoxy-6-(3-propan-2-ylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is CCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(-c2cccc(C(C)C)c2)n1.
What is the InChIKey of 4-ethoxy-6-(3-propan-2-ylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is PRYODJIATWSLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-4-29-20-27-18(15-8-5-7-14(11-15)13(2)3)26-19(28-20)25-17-10-6-9-16(12-17)21(22,23)24/h5-13H,4H2,1-3H3,(H,25,26,27,28).
What are the key properties of 4-ethoxy-6-(3-propan-2-ylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
4-ethoxy-6-(3-propan-2-ylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 402.42 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-6-(3-propan-2-ylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 58039485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).