4-[3-(3-methoxyphenyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

C25H18F6N4O2 — CID 58040417

IUPAC4-[3-(3-methoxyphenyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCOc1cccc(-c2cccc(-c3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c2)c1
InChIInChI=1S/C25H18F6N4O2/c1-36-20-10-3-6-16(12-20)15-5-2-7-17(11-15)21-33-22(35-23(34-21)37-14-24(26,27)28)32-19-9-4-8-18(13-19)25(29,30)31/h2-13H,14H2,1H3,(H,32,33,34,35)
InChIKeyHSDRICMZVYDZBI-UHFFFAOYSA-N
MW520.43 g/mol
LogP6.92
Rot. Bonds7

About 4-[3-(3-methoxyphenyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

4-[3-(3-methoxyphenyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 58040417) has the molecular formula C25H18F6N4O2 and a molecular weight of 520.43 g/mol. Its IUPAC name is 4-[3-(3-methoxyphenyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[3-(3-methoxyphenyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID58040417
Molecular FormulaC25H18F6N4O2
Molecular Weight520.43 g/mol
Exact Mass520.13
IUPAC Name4-[3-(3-methoxyphenyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESCOc1cccc(-c2cccc(-c3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c2)c1
InChIInChI=1S/C25H18F6N4O2/c1-36-20-10-3-6-16(12-20)15-5-2-7-17(11-15)21-33-22(35-23(34-21)37-14-24(26,27)28)32-19-9-4-8-18(13-19)25(29,30)31/h2-13H,14H2,1H3,(H,32,33,34,35)
InChIKeyHSDRICMZVYDZBI-UHFFFAOYSA-N
XLogP6.92
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.43
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methoxyphenyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[3-(3-methoxyphenyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (CID 58040417) is 4-[3-(3-methoxyphenyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[3-(3-methoxyphenyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[3-(3-methoxyphenyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is COc1cccc(-c2cccc(-c3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)c2)c1.
What is the InChIKey of 4-[3-(3-methoxyphenyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is HSDRICMZVYDZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N4O2/c1-36-20-10-3-6-16(12-20)15-5-2-7-17(11-15)21-33-22(35-23(34-21)37-14-24(26,27)28)32-19-9-4-8-18(13-19)25(29,30)31/h2-13H,14H2,1H3,(H,32,33,34,35).
What are the key properties of 4-[3-(3-methoxyphenyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
4-[3-(3-methoxyphenyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 520.43 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methoxyphenyl)phenyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 58040417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).