6-chloro-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine

C10H15ClF3N5O3 — CID 118166173

IUPAC6-chloro-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine
SMILESNc1nc(NCCOCCOCCOC(F)(F)F)nnc1Cl
InChIInChI=1S/C10H15ClF3N5O3/c11-7-8(15)17-9(19-18-7)16-1-2-20-3-4-21-5-6-22-10(12,13)14/h1-6H2,(H3,15,16,17,19)
InChIKeyKJSHQOWHFLEURZ-UHFFFAOYSA-N
MW345.71 g/mol
LogP1.09
Rot. Bonds10

About 6-chloro-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine

6-chloro-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 118166173) has the molecular formula C10H15ClF3N5O3 and a molecular weight of 345.71 g/mol. Its IUPAC name is 6-chloro-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name6-chloro-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID118166173
Molecular FormulaC10H15ClF3N5O3
Molecular Weight345.71 g/mol
Exact Mass345.08
IUPAC Name6-chloro-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine
SMILESNc1nc(NCCOCCOCCOC(F)(F)F)nnc1Cl
InChIInChI=1S/C10H15ClF3N5O3/c11-7-8(15)17-9(19-18-7)16-1-2-20-3-4-21-5-6-22-10(12,13)14/h1-6H2,(H3,15,16,17,19)
InChIKeyKJSHQOWHFLEURZ-UHFFFAOYSA-N
XLogP1.09
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 6-chloro-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine (CID 118166173) is 6-chloro-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 6-chloro-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 6-chloro-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine is Nc1nc(NCCOCCOCCOC(F)(F)F)nnc1Cl.
What is the InChIKey of 6-chloro-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is KJSHQOWHFLEURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClF3N5O3/c11-7-8(15)17-9(19-18-7)16-1-2-20-3-4-21-5-6-22-10(12,13)14/h1-6H2,(H3,15,16,17,19).
What are the key properties of 6-chloro-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine?
6-chloro-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 345.71 g/mol, XLogP of 1.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 118166173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).