2-[4-(2-hydroxyethylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]propan-2-ol

C9H13Cl3N4O2 — CID 110178189

IUPAC2-[4-(2-hydroxyethylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]propan-2-ol
SMILESCC(C)(O)c1nc(NCCO)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C9H13Cl3N4O2/c1-8(2,18)5-14-6(9(10,11)12)16-7(15-5)13-3-4-17/h17-18H,3-4H2,1-2H3,(H,13,14,15,16)
InChIKeyXKLCIJPFHMSXNG-UHFFFAOYSA-N
MW315.59 g/mol
LogP1.33
Rot. Bonds4

About 2-[4-(2-hydroxyethylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]propan-2-ol

2-[4-(2-hydroxyethylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]propan-2-ol (PubChem CID 110178189) has the molecular formula C9H13Cl3N4O2 and a molecular weight of 315.59 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-(2-hydroxyethylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]propan-2-ol
PubChem CID110178189
Molecular FormulaC9H13Cl3N4O2
Molecular Weight315.59 g/mol
Exact Mass314.01
IUPAC Name2-[4-(2-hydroxyethylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]propan-2-ol
SMILESCC(C)(O)c1nc(NCCO)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C9H13Cl3N4O2/c1-8(2,18)5-14-6(9(10,11)12)16-7(15-5)13-3-4-17/h17-18H,3-4H2,1-2H3,(H,13,14,15,16)
InChIKeyXKLCIJPFHMSXNG-UHFFFAOYSA-N
XLogP1.33
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.59
LogP ≤ 51.33
H-Bond Donors ≤ 53
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 2-[4-(2-hydroxyethylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]propan-2-ol?
The IUPAC name of 2-[4-(2-hydroxyethylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]propan-2-ol (CID 110178189) is 2-[4-(2-hydroxyethylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[4-(2-hydroxyethylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]propan-2-ol?
The canonical SMILES for 2-[4-(2-hydroxyethylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]propan-2-ol is CC(C)(O)c1nc(NCCO)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 2-[4-(2-hydroxyethylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]propan-2-ol?
The InChIKey is XKLCIJPFHMSXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl3N4O2/c1-8(2,18)5-14-6(9(10,11)12)16-7(15-5)13-3-4-17/h17-18H,3-4H2,1-2H3,(H,13,14,15,16).
What are the key properties of 2-[4-(2-hydroxyethylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]propan-2-ol?
2-[4-(2-hydroxyethylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]propan-2-ol has a molecular weight of 315.59 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethylamino)-6-(trichloromethyl)-1,3,5-triazin-2-yl]propan-2-ol is sourced from PubChem (CID 110178189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).