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

C21H19Cl6N3O — CID 22065357

IUPAC2-[4-(2-butoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCCCCOCCc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c2ccccc12
InChIInChI=1S/C21H19Cl6N3O/c1-2-3-11-31-12-10-13-8-9-16(15-7-5-4-6-14(13)15)17-28-18(20(22,23)24)30-19(29-17)21(25,26)27/h4-9H,2-3,10-12H2,1H3
InChIKeyXVJFDEJJZXZOJH-UHFFFAOYSA-N
MW542.12 g/mol
LogP7.70
Rot. Bonds7

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

2-[4-(2-butoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 22065357) has the molecular formula C21H19Cl6N3O and a molecular weight of 542.12 g/mol. Its IUPAC name is 2-[4-(2-butoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(2-butoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine
PubChem CID22065357
Molecular FormulaC21H19Cl6N3O
Molecular Weight542.12 g/mol
Exact Mass538.97
IUPAC Name2-[4-(2-butoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCCCCOCCc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c2ccccc12
InChIInChI=1S/C21H19Cl6N3O/c1-2-3-11-31-12-10-13-8-9-16(15-7-5-4-6-14(13)15)17-28-18(20(22,23)24)30-19(29-17)21(25,26)27/h4-9H,2-3,10-12H2,1H3
InChIKeyXVJFDEJJZXZOJH-UHFFFAOYSA-N
XLogP7.70
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.12
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-butoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-[4-(2-butoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 22065357) is 2-[4-(2-butoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(2-butoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(2-butoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine is CCCCOCCc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c2ccccc12.
What is the InChIKey of 2-[4-(2-butoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The InChIKey is XVJFDEJJZXZOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl6N3O/c1-2-3-11-31-12-10-13-8-9-16(15-7-5-4-6-14(13)15)17-28-18(20(22,23)24)30-19(29-17)21(25,26)27/h4-9H,2-3,10-12H2,1H3.
What are the key properties of 2-[4-(2-butoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
2-[4-(2-butoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 542.12 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-butoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 22065357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).