6-(2,2,2-trichloroethoxy)-1,3,5-triazine-2,4-diamine

C5H6Cl3N5O — CID 119097178

IUPAC6-(2,2,2-trichloroethoxy)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(OCC(Cl)(Cl)Cl)n1
InChIInChI=1S/C5H6Cl3N5O/c6-5(7,8)1-14-4-12-2(9)11-3(10)13-4/h1H2,(H4,9,10,11,12,13)
InChIKeyNGYJNEGOVVCJEK-UHFFFAOYSA-N
MW258.50 g/mol
LogP0.79
Rot. Bonds2

About 6-(2,2,2-trichloroethoxy)-1,3,5-triazine-2,4-diamine

6-(2,2,2-trichloroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 119097178) has the molecular formula C5H6Cl3N5O and a molecular weight of 258.50 g/mol. Its IUPAC name is 6-(2,2,2-trichloroethoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(2,2,2-trichloroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID119097178
Molecular FormulaC5H6Cl3N5O
Molecular Weight258.50 g/mol
Exact Mass256.96
IUPAC Name6-(2,2,2-trichloroethoxy)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(OCC(Cl)(Cl)Cl)n1
InChIInChI=1S/C5H6Cl3N5O/c6-5(7,8)1-14-4-12-2(9)11-3(10)13-4/h1H2,(H4,9,10,11,12,13)
InChIKeyNGYJNEGOVVCJEK-UHFFFAOYSA-N
XLogP0.79
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.50
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2,2-trichloroethoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(2,2,2-trichloroethoxy)-1,3,5-triazine-2,4-diamine (CID 119097178) is 6-(2,2,2-trichloroethoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(2,2,2-trichloroethoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(2,2,2-trichloroethoxy)-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(OCC(Cl)(Cl)Cl)n1.
What is the InChIKey of 6-(2,2,2-trichloroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is NGYJNEGOVVCJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl3N5O/c6-5(7,8)1-14-4-12-2(9)11-3(10)13-4/h1H2,(H4,9,10,11,12,13).
What are the key properties of 6-(2,2,2-trichloroethoxy)-1,3,5-triazine-2,4-diamine?
6-(2,2,2-trichloroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 258.50 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trichloroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 119097178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).