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

C13H11F6N5O2 — CID 1044905

IUPAC4-N-methyl-6-(2,2,2-trifluoroethoxy)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C13H11F6N5O2/c1-20-9-22-10(24-11(23-9)25-6-12(14,15)16)21-7-2-4-8(5-3-7)26-13(17,18)19/h2-5H,6H2,1H3,(H2,20,21,22,23,24)
InChIKeyCSBSPVHJJDQQEP-UHFFFAOYSA-N
MW383.25 g/mol
LogP3.50
Rot. Bonds6

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

4-N-methyl-6-(2,2,2-trifluoroethoxy)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 1044905) has the molecular formula C13H11F6N5O2 and a molecular weight of 383.25 g/mol. Its IUPAC name is 4-N-methyl-6-(2,2,2-trifluoroethoxy)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-6-(2,2,2-trifluoroethoxy)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID1044905
Molecular FormulaC13H11F6N5O2
Molecular Weight383.25 g/mol
Exact Mass383.08
IUPAC Name4-N-methyl-6-(2,2,2-trifluoroethoxy)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C13H11F6N5O2/c1-20-9-22-10(24-11(23-9)25-6-12(14,15)16)21-7-2-4-8(5-3-7)26-13(17,18)19/h2-5H,6H2,1H3,(H2,20,21,22,23,24)
InChIKeyCSBSPVHJJDQQEP-UHFFFAOYSA-N
XLogP3.50
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-6-(2,2,2-trifluoroethoxy)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-methyl-6-(2,2,2-trifluoroethoxy)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine (CID 1044905) is 4-N-methyl-6-(2,2,2-trifluoroethoxy)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-6-(2,2,2-trifluoroethoxy)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-methyl-6-(2,2,2-trifluoroethoxy)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine is CNc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(OCC(F)(F)F)n1.
What is the InChIKey of 4-N-methyl-6-(2,2,2-trifluoroethoxy)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is CSBSPVHJJDQQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6N5O2/c1-20-9-22-10(24-11(23-9)25-6-12(14,15)16)21-7-2-4-8(5-3-7)26-13(17,18)19/h2-5H,6H2,1H3,(H2,20,21,22,23,24).
What are the key properties of 4-N-methyl-6-(2,2,2-trifluoroethoxy)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
4-N-methyl-6-(2,2,2-trifluoroethoxy)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 383.25 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-6-(2,2,2-trifluoroethoxy)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 1044905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).