3,6-dichloro-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-5-amine

C8H9Cl2F3N4 — CID 115521593

IUPAC3,6-dichloro-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-5-amine
SMILESFC(F)(F)CCCCNc1nc(Cl)nnc1Cl
InChIInChI=1S/C8H9Cl2F3N4/c9-5-6(15-7(10)17-16-5)14-4-2-1-3-8(11,12)13/h1-4H2,(H,14,15,17)
InChIKeyXHOUPVWLIFZOMD-UHFFFAOYSA-N
MW289.09 g/mol
LogP3.32
Rot. Bonds5

About 3,6-dichloro-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-5-amine

3,6-dichloro-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-5-amine (PubChem CID 115521593) has the molecular formula C8H9Cl2F3N4 and a molecular weight of 289.09 g/mol. Its IUPAC name is 3,6-dichloro-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3,6-dichloro-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-5-amine
PubChem CID115521593
Molecular FormulaC8H9Cl2F3N4
Molecular Weight289.09 g/mol
Exact Mass288.02
IUPAC Name3,6-dichloro-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-5-amine
SMILESFC(F)(F)CCCCNc1nc(Cl)nnc1Cl
InChIInChI=1S/C8H9Cl2F3N4/c9-5-6(15-7(10)17-16-5)14-4-2-1-3-8(11,12)13/h1-4H2,(H,14,15,17)
InChIKeyXHOUPVWLIFZOMD-UHFFFAOYSA-N
XLogP3.32
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.09
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3,6-dichloro-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-5-amine?
The IUPAC name of 3,6-dichloro-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-5-amine (CID 115521593) is 3,6-dichloro-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3,6-dichloro-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3,6-dichloro-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-5-amine is FC(F)(F)CCCCNc1nc(Cl)nnc1Cl.
What is the InChIKey of 3,6-dichloro-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-5-amine?
The InChIKey is XHOUPVWLIFZOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2F3N4/c9-5-6(15-7(10)17-16-5)14-4-2-1-3-8(11,12)13/h1-4H2,(H,14,15,17).
What are the key properties of 3,6-dichloro-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-5-amine?
3,6-dichloro-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-5-amine has a molecular weight of 289.09 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-(5,5,5-trifluoropentyl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 115521593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).