1-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2H-naphthalen-1-ol

C15H9Cl6N3O — CID 126615554

IUPAC1-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2H-naphthalen-1-ol
SMILESOC1(c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)CC=Cc2ccccc21
InChIInChI=1S/C15H9Cl6N3O/c16-14(17,18)11-22-10(23-12(24-11)15(19,20)21)13(25)7-3-5-8-4-1-2-6-9(8)13/h1-6,25H,7H2
InChIKeyMPWYQLPDRRCUQK-UHFFFAOYSA-N
MW459.98 g/mol
LogP5.18
Rot. Bonds1

About 1-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2H-naphthalen-1-ol

1-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2H-naphthalen-1-ol (PubChem CID 126615554) has the molecular formula C15H9Cl6N3O and a molecular weight of 459.98 g/mol. Its IUPAC name is 1-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2H-naphthalen-1-ol.

Molecular Properties

Compound Name1-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2H-naphthalen-1-ol
PubChem CID126615554
Molecular FormulaC15H9Cl6N3O
Molecular Weight459.98 g/mol
Exact Mass456.89
IUPAC Name1-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2H-naphthalen-1-ol
SMILESOC1(c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)CC=Cc2ccccc21
InChIInChI=1S/C15H9Cl6N3O/c16-14(17,18)11-22-10(23-12(24-11)15(19,20)21)13(25)7-3-5-8-4-1-2-6-9(8)13/h1-6,25H,7H2
InChIKeyMPWYQLPDRRCUQK-UHFFFAOYSA-N
XLogP5.18
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2H-naphthalen-1-ol?
The IUPAC name of 1-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2H-naphthalen-1-ol (CID 126615554) is 1-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2H-naphthalen-1-ol.
What is the SMILES notation for 1-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2H-naphthalen-1-ol?
The canonical SMILES for 1-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2H-naphthalen-1-ol is OC1(c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)CC=Cc2ccccc21.
What is the InChIKey of 1-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2H-naphthalen-1-ol?
The InChIKey is MPWYQLPDRRCUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl6N3O/c16-14(17,18)11-22-10(23-12(24-11)15(19,20)21)13(25)7-3-5-8-4-1-2-6-9(8)13/h1-6,25H,7H2.
What are the key properties of 1-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2H-naphthalen-1-ol?
1-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2H-naphthalen-1-ol has a molecular weight of 459.98 g/mol, XLogP of 5.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2H-naphthalen-1-ol is sourced from PubChem (CID 126615554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).