4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(4-hydroxyphenyl)benzamide

C18H10Cl6N4O2 — CID 59736299

IUPAC4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(4-hydroxyphenyl)benzamide
SMILESO=C(Nc1ccc(O)cc1)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C18H10Cl6N4O2/c19-17(20,21)15-26-13(27-16(28-15)18(22,23)24)9-1-3-10(4-2-9)14(30)25-11-5-7-12(29)8-6-11/h1-8,29H,(H,25,30)
InChIKeyZRSOADMERGYWKP-UHFFFAOYSA-N
MW527.02 g/mol
LogP6.15
Rot. Bonds3

About 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(4-hydroxyphenyl)benzamide

4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(4-hydroxyphenyl)benzamide (PubChem CID 59736299) has the molecular formula C18H10Cl6N4O2 and a molecular weight of 527.02 g/mol. Its IUPAC name is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(4-hydroxyphenyl)benzamide.

Molecular Properties

Compound Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(4-hydroxyphenyl)benzamide
PubChem CID59736299
Molecular FormulaC18H10Cl6N4O2
Molecular Weight527.02 g/mol
Exact Mass523.89
IUPAC Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(4-hydroxyphenyl)benzamide
SMILESO=C(Nc1ccc(O)cc1)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C18H10Cl6N4O2/c19-17(20,21)15-26-13(27-16(28-15)18(22,23)24)9-1-3-10(4-2-9)14(30)25-11-5-7-12(29)8-6-11/h1-8,29H,(H,25,30)
InChIKeyZRSOADMERGYWKP-UHFFFAOYSA-N
XLogP6.15
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.02
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(4-hydroxyphenyl)benzamide?
The IUPAC name of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(4-hydroxyphenyl)benzamide (CID 59736299) is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(4-hydroxyphenyl)benzamide.
What is the SMILES notation for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(4-hydroxyphenyl)benzamide?
The canonical SMILES for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(4-hydroxyphenyl)benzamide is O=C(Nc1ccc(O)cc1)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(4-hydroxyphenyl)benzamide?
The InChIKey is ZRSOADMERGYWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl6N4O2/c19-17(20,21)15-26-13(27-16(28-15)18(22,23)24)9-1-3-10(4-2-9)14(30)25-11-5-7-12(29)8-6-11/h1-8,29H,(H,25,30).
What are the key properties of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(4-hydroxyphenyl)benzamide?
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(4-hydroxyphenyl)benzamide has a molecular weight of 527.02 g/mol, XLogP of 6.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(4-hydroxyphenyl)benzamide is sourced from PubChem (CID 59736299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).