1,3,5-tris(chloromethyl)-2-(4-methoxynaphthalen-1-yl)-1,3,5-triazinane

C17H20Cl3N3O — CID 157497611

IUPAC1,3,5-tris(chloromethyl)-2-(4-methoxynaphthalen-1-yl)-1,3,5-triazinane
SMILESCOc1ccc(C2N(CCl)CN(CCl)CN2CCl)c2ccccc12
InChIInChI=1S/C17H20Cl3N3O/c1-24-16-7-6-15(13-4-2-3-5-14(13)16)17-22(9-19)11-21(8-18)12-23(17)10-20/h2-7,17H,8-12H2,1H3
InChIKeyBYADFVDVECHFHL-UHFFFAOYSA-N
MW388.73 g/mol
LogP4.27
Rot. Bonds5

About 1,3,5-tris(chloromethyl)-2-(4-methoxynaphthalen-1-yl)-1,3,5-triazinane

1,3,5-tris(chloromethyl)-2-(4-methoxynaphthalen-1-yl)-1,3,5-triazinane (PubChem CID 157497611) has the molecular formula C17H20Cl3N3O and a molecular weight of 388.73 g/mol. Its IUPAC name is 1,3,5-tris(chloromethyl)-2-(4-methoxynaphthalen-1-yl)-1,3,5-triazinane.

Molecular Properties

Compound Name1,3,5-tris(chloromethyl)-2-(4-methoxynaphthalen-1-yl)-1,3,5-triazinane
PubChem CID157497611
Molecular FormulaC17H20Cl3N3O
Molecular Weight388.73 g/mol
Exact Mass387.07
IUPAC Name1,3,5-tris(chloromethyl)-2-(4-methoxynaphthalen-1-yl)-1,3,5-triazinane
SMILESCOc1ccc(C2N(CCl)CN(CCl)CN2CCl)c2ccccc12
InChIInChI=1S/C17H20Cl3N3O/c1-24-16-7-6-15(13-4-2-3-5-14(13)16)17-22(9-19)11-21(8-18)12-23(17)10-20/h2-7,17H,8-12H2,1H3
InChIKeyBYADFVDVECHFHL-UHFFFAOYSA-N
XLogP4.27
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.73
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(chloromethyl)-2-(4-methoxynaphthalen-1-yl)-1,3,5-triazinane?
The IUPAC name of 1,3,5-tris(chloromethyl)-2-(4-methoxynaphthalen-1-yl)-1,3,5-triazinane (CID 157497611) is 1,3,5-tris(chloromethyl)-2-(4-methoxynaphthalen-1-yl)-1,3,5-triazinane.
What is the SMILES notation for 1,3,5-tris(chloromethyl)-2-(4-methoxynaphthalen-1-yl)-1,3,5-triazinane?
The canonical SMILES for 1,3,5-tris(chloromethyl)-2-(4-methoxynaphthalen-1-yl)-1,3,5-triazinane is COc1ccc(C2N(CCl)CN(CCl)CN2CCl)c2ccccc12.
What is the InChIKey of 1,3,5-tris(chloromethyl)-2-(4-methoxynaphthalen-1-yl)-1,3,5-triazinane?
The InChIKey is BYADFVDVECHFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl3N3O/c1-24-16-7-6-15(13-4-2-3-5-14(13)16)17-22(9-19)11-21(8-18)12-23(17)10-20/h2-7,17H,8-12H2,1H3.
What are the key properties of 1,3,5-tris(chloromethyl)-2-(4-methoxynaphthalen-1-yl)-1,3,5-triazinane?
1,3,5-tris(chloromethyl)-2-(4-methoxynaphthalen-1-yl)-1,3,5-triazinane has a molecular weight of 388.73 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(chloromethyl)-2-(4-methoxynaphthalen-1-yl)-1,3,5-triazinane is sourced from PubChem (CID 157497611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).