2-[4-(2-methoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine

C18H13Cl6N3O — CID 22257026

IUPAC2-[4-(2-methoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCOCCc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c2ccccc12
InChIInChI=1S/C18H13Cl6N3O/c1-28-9-8-10-6-7-13(12-5-3-2-4-11(10)12)14-25-15(17(19,20)21)27-16(26-14)18(22,23)24/h2-7H,8-9H2,1H3
InChIKeySLQUQTXMEISFED-UHFFFAOYSA-N
MW500.04 g/mol
LogP6.53
Rot. Bonds4

About 2-[4-(2-methoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine

2-[4-(2-methoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 22257026) has the molecular formula C18H13Cl6N3O and a molecular weight of 500.04 g/mol. Its IUPAC name is 2-[4-(2-methoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(2-methoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine
PubChem CID22257026
Molecular FormulaC18H13Cl6N3O
Molecular Weight500.04 g/mol
Exact Mass496.92
IUPAC Name2-[4-(2-methoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCOCCc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c2ccccc12
InChIInChI=1S/C18H13Cl6N3O/c1-28-9-8-10-6-7-13(12-5-3-2-4-11(10)12)14-25-15(17(19,20)21)27-16(26-14)18(22,23)24/h2-7H,8-9H2,1H3
InChIKeySLQUQTXMEISFED-UHFFFAOYSA-N
XLogP6.53
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 56.53
H-Bond Donors ≤ 50
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 2-[4-(2-methoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-[4-(2-methoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 22257026) is 2-[4-(2-methoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(2-methoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(2-methoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine is COCCc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c2ccccc12.
What is the InChIKey of 2-[4-(2-methoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The InChIKey is SLQUQTXMEISFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl6N3O/c1-28-9-8-10-6-7-13(12-5-3-2-4-11(10)12)14-25-15(17(19,20)21)27-16(26-14)18(22,23)24/h2-7H,8-9H2,1H3.
What are the key properties of 2-[4-(2-methoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
2-[4-(2-methoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 500.04 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 22257026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).