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

C20H17F6N5O2 — CID 58039357

IUPAC4-N-[(3-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1cccc(CNc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)c1
InChIInChI=1S/C20H17F6N5O2/c1-32-15-7-2-4-12(8-15)10-27-16-29-17(31-18(30-16)33-11-19(21,22)23)28-14-6-3-5-13(9-14)20(24,25)26/h2-9H,10-11H2,1H3,(H2,27,28,29,30,31)
InChIKeyMRTUSBWFAYSSKU-UHFFFAOYSA-N
MW473.38 g/mol
LogP5.20
Rot. Bonds8

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

4-N-[(3-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 58039357) has the molecular formula C20H17F6N5O2 and a molecular weight of 473.38 g/mol. Its IUPAC name is 4-N-[(3-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID58039357
Molecular FormulaC20H17F6N5O2
Molecular Weight473.38 g/mol
Exact Mass473.13
IUPAC Name4-N-[(3-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1cccc(CNc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)c1
InChIInChI=1S/C20H17F6N5O2/c1-32-15-7-2-4-12(8-15)10-27-16-29-17(31-18(30-16)33-11-19(21,22)23)28-14-6-3-5-13(9-14)20(24,25)26/h2-9H,10-11H2,1H3,(H2,27,28,29,30,31)
InChIKeyMRTUSBWFAYSSKU-UHFFFAOYSA-N
XLogP5.20
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.38
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[(3-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 58039357) is 4-N-[(3-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[(3-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[(3-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is COc1cccc(CNc2nc(Nc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)c1.
What is the InChIKey of 4-N-[(3-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is MRTUSBWFAYSSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N5O2/c1-32-15-7-2-4-12(8-15)10-27-16-29-17(31-18(30-16)33-11-19(21,22)23)28-14-6-3-5-13(9-14)20(24,25)26/h2-9H,10-11H2,1H3,(H2,27,28,29,30,31).
What are the key properties of 4-N-[(3-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
4-N-[(3-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 473.38 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).