2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-hydroxyethyl)anilino]ethanol

C15H14Cl6N4O2 — CID 22982226

IUPAC2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESOCCN(CCO)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C15H14Cl6N4O2/c16-14(17,18)12-22-11(23-13(24-12)15(19,20)21)9-1-3-10(4-2-9)25(5-7-26)6-8-27/h1-4,26-27H,5-8H2
InChIKeySBGWYVRQXDZURT-UHFFFAOYSA-N
MW495.02 g/mol
LogP3.98
Rot. Bonds6

About 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-hydroxyethyl)anilino]ethanol

2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 22982226) has the molecular formula C15H14Cl6N4O2 and a molecular weight of 495.02 g/mol. Its IUPAC name is 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-hydroxyethyl)anilino]ethanol
PubChem CID22982226
Molecular FormulaC15H14Cl6N4O2
Molecular Weight495.02 g/mol
Exact Mass491.92
IUPAC Name2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESOCCN(CCO)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C15H14Cl6N4O2/c16-14(17,18)12-22-11(23-13(24-12)15(19,20)21)9-1-3-10(4-2-9)25(5-7-26)6-8-27/h1-4,26-27H,5-8H2
InChIKeySBGWYVRQXDZURT-UHFFFAOYSA-N
XLogP3.98
TPSA82.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 53.98
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 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-hydroxyethyl)anilino]ethanol?
The IUPAC name of 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-hydroxyethyl)anilino]ethanol (CID 22982226) is 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-hydroxyethyl)anilino]ethanol.
What is the SMILES notation for 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-hydroxyethyl)anilino]ethanol?
The canonical SMILES for 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-hydroxyethyl)anilino]ethanol is OCCN(CCO)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-hydroxyethyl)anilino]ethanol?
The InChIKey is SBGWYVRQXDZURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl6N4O2/c16-14(17,18)12-22-11(23-13(24-12)15(19,20)21)9-1-3-10(4-2-9)25(5-7-26)6-8-27/h1-4,26-27H,5-8H2.
What are the key properties of 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-hydroxyethyl)anilino]ethanol?
2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 495.02 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 22982226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).