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

C8H11ClF3N5O2 — CID 118166166

IUPAC6-chloro-3-N-[2-[2-(trifluoromethoxy)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine
SMILESNc1nc(NCCOCCOC(F)(F)F)nnc1Cl
InChIInChI=1S/C8H11ClF3N5O2/c9-5-6(13)15-7(17-16-5)14-1-2-18-3-4-19-8(10,11)12/h1-4H2,(H3,13,14,15,17)
InChIKeySZBLWNXSRWACCZ-UHFFFAOYSA-N
MW301.66 g/mol
LogP1.07
Rot. Bonds7

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

6-chloro-3-N-[2-[2-(trifluoromethoxy)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 118166166) has the molecular formula C8H11ClF3N5O2 and a molecular weight of 301.66 g/mol. Its IUPAC name is 6-chloro-3-N-[2-[2-(trifluoromethoxy)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name6-chloro-3-N-[2-[2-(trifluoromethoxy)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID118166166
Molecular FormulaC8H11ClF3N5O2
Molecular Weight301.66 g/mol
Exact Mass301.06
IUPAC Name6-chloro-3-N-[2-[2-(trifluoromethoxy)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine
SMILESNc1nc(NCCOCCOC(F)(F)F)nnc1Cl
InChIInChI=1S/C8H11ClF3N5O2/c9-5-6(13)15-7(17-16-5)14-1-2-18-3-4-19-8(10,11)12/h1-4H2,(H3,13,14,15,17)
InChIKeySZBLWNXSRWACCZ-UHFFFAOYSA-N
XLogP1.07
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.66
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(trifluoromethoxy)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 6-chloro-3-N-[2-[2-(trifluoromethoxy)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine (CID 118166166) is 6-chloro-3-N-[2-[2-(trifluoromethoxy)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 6-chloro-3-N-[2-[2-(trifluoromethoxy)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 6-chloro-3-N-[2-[2-(trifluoromethoxy)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine is Nc1nc(NCCOCCOC(F)(F)F)nnc1Cl.
What is the InChIKey of 6-chloro-3-N-[2-[2-(trifluoromethoxy)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is SZBLWNXSRWACCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N5O2/c9-5-6(13)15-7(17-16-5)14-1-2-18-3-4-19-8(10,11)12/h1-4H2,(H3,13,14,15,17).
What are the key properties of 6-chloro-3-N-[2-[2-(trifluoromethoxy)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine?
6-chloro-3-N-[2-[2-(trifluoromethoxy)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 301.66 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-N-[2-[2-(trifluoromethoxy)ethoxy]ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 118166166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).