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

C16H18Cl2F3N5O3 — CID 118166210

IUPAC6-(3,4-dichlorophenyl)-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine
SMILESNc1nc(NCCOCCOCCOC(F)(F)F)nnc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H18Cl2F3N5O3/c17-11-2-1-10(9-12(11)18)13-14(22)24-15(26-25-13)23-3-4-27-5-6-28-7-8-29-16(19,20)21/h1-2,9H,3-8H2,(H3,22,23,24,26)
InChIKeyJYQXRGOQPNYHDG-UHFFFAOYSA-N
MW456.25 g/mol
LogP3.41
Rot. Bonds11

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

6-(3,4-dichlorophenyl)-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 118166210) has the molecular formula C16H18Cl2F3N5O3 and a molecular weight of 456.25 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID118166210
Molecular FormulaC16H18Cl2F3N5O3
Molecular Weight456.25 g/mol
Exact Mass455.07
IUPAC Name6-(3,4-dichlorophenyl)-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine
SMILESNc1nc(NCCOCCOCCOC(F)(F)F)nnc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H18Cl2F3N5O3/c17-11-2-1-10(9-12(11)18)13-14(22)24-15(26-25-13)23-3-4-27-5-6-28-7-8-29-16(19,20)21/h1-2,9H,3-8H2,(H3,22,23,24,26)
InChIKeyJYQXRGOQPNYHDG-UHFFFAOYSA-N
XLogP3.41
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.25
LogP ≤ 53.41
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-(3,4-dichlorophenyl)-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 6-(3,4-dichlorophenyl)-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine (CID 118166210) is 6-(3,4-dichlorophenyl)-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 6-(3,4-dichlorophenyl)-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine is Nc1nc(NCCOCCOCCOC(F)(F)F)nnc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is JYQXRGOQPNYHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2F3N5O3/c17-11-2-1-10(9-12(11)18)13-14(22)24-15(26-25-13)23-3-4-27-5-6-28-7-8-29-16(19,20)21/h1-2,9H,3-8H2,(H3,22,23,24,26).
What are the key properties of 6-(3,4-dichlorophenyl)-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine?
6-(3,4-dichlorophenyl)-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 456.25 g/mol, XLogP of 3.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-3-N-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 118166210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).