4-(4-methoxyphenyl)-6-prop-1-ynyl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine

C20H15F3N4O2 — CID 164627909

IUPAC4-(4-methoxyphenyl)-6-prop-1-ynyl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
SMILESCC#Cc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C20H15F3N4O2/c1-3-4-17-25-18(13-5-9-15(28-2)10-6-13)27-19(26-17)24-14-7-11-16(12-8-14)29-20(21,22)23/h5-12H,1-2H3,(H,24,25,26,27)
InChIKeyRIKLROXKTGNTRD-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.56
Rot. Bonds5

About 4-(4-methoxyphenyl)-6-prop-1-ynyl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine

4-(4-methoxyphenyl)-6-prop-1-ynyl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine (PubChem CID 164627909) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-6-prop-1-ynyl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-6-prop-1-ynyl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
PubChem CID164627909
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name4-(4-methoxyphenyl)-6-prop-1-ynyl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
SMILESCC#Cc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C20H15F3N4O2/c1-3-4-17-25-18(13-5-9-15(28-2)10-6-13)27-19(26-17)24-14-7-11-16(12-8-14)29-20(21,22)23/h5-12H,1-2H3,(H,24,25,26,27)
InChIKeyRIKLROXKTGNTRD-UHFFFAOYSA-N
XLogP4.56
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-6-prop-1-ynyl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-(4-methoxyphenyl)-6-prop-1-ynyl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine (CID 164627909) is 4-(4-methoxyphenyl)-6-prop-1-ynyl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(4-methoxyphenyl)-6-prop-1-ynyl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(4-methoxyphenyl)-6-prop-1-ynyl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine is CC#Cc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(OC)cc2)n1.
What is the InChIKey of 4-(4-methoxyphenyl)-6-prop-1-ynyl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is RIKLROXKTGNTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c1-3-4-17-25-18(13-5-9-15(28-2)10-6-13)27-19(26-17)24-14-7-11-16(12-8-14)29-20(21,22)23/h5-12H,1-2H3,(H,24,25,26,27).
What are the key properties of 4-(4-methoxyphenyl)-6-prop-1-ynyl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine?
4-(4-methoxyphenyl)-6-prop-1-ynyl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 400.36 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-6-prop-1-ynyl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 164627909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).