2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(3-hydroxy-2-oxobutyl)anilino]acetaldehyde

C17H14Cl6N4O3 — CID 89010035

IUPAC2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(3-hydroxy-2-oxobutyl)anilino]acetaldehyde
SMILESCC(O)C(=O)CN(CC=O)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C17H14Cl6N4O3/c1-9(29)12(30)8-27(6-7-28)11-4-2-10(3-5-11)13-24-14(16(18,19)20)26-15(25-13)17(21,22)23/h2-5,7,9,29H,6,8H2,1H3
InChIKeyMJEJAVWSKXASAS-UHFFFAOYSA-N
MW535.04 g/mol
LogP4.15
Rot. Bonds7

About 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(3-hydroxy-2-oxobutyl)anilino]acetaldehyde

2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(3-hydroxy-2-oxobutyl)anilino]acetaldehyde (PubChem CID 89010035) has the molecular formula C17H14Cl6N4O3 and a molecular weight of 535.04 g/mol. Its IUPAC name is 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(3-hydroxy-2-oxobutyl)anilino]acetaldehyde.

Molecular Properties

Compound Name2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(3-hydroxy-2-oxobutyl)anilino]acetaldehyde
PubChem CID89010035
Molecular FormulaC17H14Cl6N4O3
Molecular Weight535.04 g/mol
Exact Mass531.92
IUPAC Name2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(3-hydroxy-2-oxobutyl)anilino]acetaldehyde
SMILESCC(O)C(=O)CN(CC=O)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C17H14Cl6N4O3/c1-9(29)12(30)8-27(6-7-28)11-4-2-10(3-5-11)13-24-14(16(18,19)20)26-15(25-13)17(21,22)23/h2-5,7,9,29H,6,8H2,1H3
InChIKeyMJEJAVWSKXASAS-UHFFFAOYSA-N
XLogP4.15
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.04
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(3-hydroxy-2-oxobutyl)anilino]acetaldehyde?
The IUPAC name of 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(3-hydroxy-2-oxobutyl)anilino]acetaldehyde (CID 89010035) is 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(3-hydroxy-2-oxobutyl)anilino]acetaldehyde.
What is the SMILES notation for 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(3-hydroxy-2-oxobutyl)anilino]acetaldehyde?
The canonical SMILES for 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(3-hydroxy-2-oxobutyl)anilino]acetaldehyde is CC(O)C(=O)CN(CC=O)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-(3-hydroxy-2-oxobutyl)anilino]acetaldehyde?
The InChIKey is MJEJAVWSKXASAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl6N4O3/c1-9(29)12(30)8-27(6-7-28)11-4-2-10(3-5-11)13-24-14(16(18,19)20)26-15(25-13)17(21,22)23/h2-5,7,9,29H,6,8H2,1H3.
What are the key properties of 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(3-hydroxy-2-oxobutyl)anilino]acetaldehyde?
2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(3-hydroxy-2-oxobutyl)anilino]acetaldehyde has a molecular weight of 535.04 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-hydroxy-2-oxobutyl)anilino]acetaldehyde is sourced from PubChem (CID 89010035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).