6-(2,2,2-trifluoroethoxy)-2-N-[3-(2,2,2-trifluoroethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

C20H14F9N5O2 — CID 58039471

IUPAC6-(2,2,2-trifluoroethoxy)-2-N-[3-(2,2,2-trifluoroethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESFC(F)(F)COc1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)c1
InChIInChI=1S/C20H14F9N5O2/c21-18(22,23)9-35-14-6-2-5-13(8-14)31-16-32-15(33-17(34-16)36-10-19(24,25)26)30-12-4-1-3-11(7-12)20(27,28)29/h1-8H,9-10H2,(H2,30,31,32,33,34)
InChIKeyNQLUHZBGKPYVNB-UHFFFAOYSA-N
MW527.35 g/mol
LogP6.26
Rot. Bonds8

About 6-(2,2,2-trifluoroethoxy)-2-N-[3-(2,2,2-trifluoroethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

6-(2,2,2-trifluoroethoxy)-2-N-[3-(2,2,2-trifluoroethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 58039471) has the molecular formula C20H14F9N5O2 and a molecular weight of 527.35 g/mol. Its IUPAC name is 6-(2,2,2-trifluoroethoxy)-2-N-[3-(2,2,2-trifluoroethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(2,2,2-trifluoroethoxy)-2-N-[3-(2,2,2-trifluoroethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID58039471
Molecular FormulaC20H14F9N5O2
Molecular Weight527.35 g/mol
Exact Mass527.10
IUPAC Name6-(2,2,2-trifluoroethoxy)-2-N-[3-(2,2,2-trifluoroethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESFC(F)(F)COc1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)c1
InChIInChI=1S/C20H14F9N5O2/c21-18(22,23)9-35-14-6-2-5-13(8-14)31-16-32-15(33-17(34-16)36-10-19(24,25)26)30-12-4-1-3-11(7-12)20(27,28)29/h1-8H,9-10H2,(H2,30,31,32,33,34)
InChIKeyNQLUHZBGKPYVNB-UHFFFAOYSA-N
XLogP6.26
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.35
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2,2-trifluoroethoxy)-2-N-[3-(2,2,2-trifluoroethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(2,2,2-trifluoroethoxy)-2-N-[3-(2,2,2-trifluoroethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 58039471) is 6-(2,2,2-trifluoroethoxy)-2-N-[3-(2,2,2-trifluoroethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(2,2,2-trifluoroethoxy)-2-N-[3-(2,2,2-trifluoroethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(2,2,2-trifluoroethoxy)-2-N-[3-(2,2,2-trifluoroethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is FC(F)(F)COc1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)c1.
What is the InChIKey of 6-(2,2,2-trifluoroethoxy)-2-N-[3-(2,2,2-trifluoroethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is NQLUHZBGKPYVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F9N5O2/c21-18(22,23)9-35-14-6-2-5-13(8-14)31-16-32-15(33-17(34-16)36-10-19(24,25)26)30-12-4-1-3-11(7-12)20(27,28)29/h1-8H,9-10H2,(H2,30,31,32,33,34).
What are the key properties of 6-(2,2,2-trifluoroethoxy)-2-N-[3-(2,2,2-trifluoroethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
6-(2,2,2-trifluoroethoxy)-2-N-[3-(2,2,2-trifluoroethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 527.35 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trifluoroethoxy)-2-N-[3-(2,2,2-trifluoroethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).