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

C19H15Cl6N3O — CID 14344168

IUPAC2-[4-(2-ethoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCCOCCc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c2ccccc12
InChIInChI=1S/C19H15Cl6N3O/c1-2-29-10-9-11-7-8-14(13-6-4-3-5-12(11)13)15-26-16(18(20,21)22)28-17(27-15)19(23,24)25/h3-8H,2,9-10H2,1H3
InChIKeyNBFVAHHLOQOFHL-UHFFFAOYSA-N
MW514.07 g/mol
LogP6.92
Rot. Bonds5

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

2-[4-(2-ethoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 14344168) has the molecular formula C19H15Cl6N3O and a molecular weight of 514.07 g/mol. Its IUPAC name is 2-[4-(2-ethoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(2-ethoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine
PubChem CID14344168
Molecular FormulaC19H15Cl6N3O
Molecular Weight514.07 g/mol
Exact Mass510.93
IUPAC Name2-[4-(2-ethoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCCOCCc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c2ccccc12
InChIInChI=1S/C19H15Cl6N3O/c1-2-29-10-9-11-7-8-14(13-6-4-3-5-12(11)13)15-26-16(18(20,21)22)28-17(27-15)19(23,24)25/h3-8H,2,9-10H2,1H3
InChIKeyNBFVAHHLOQOFHL-UHFFFAOYSA-N
XLogP6.92
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.07
LogP ≤ 56.92
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-ethoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-[4-(2-ethoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 14344168) is 2-[4-(2-ethoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(2-ethoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(2-ethoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine is CCOCCc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c2ccccc12.
What is the InChIKey of 2-[4-(2-ethoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The InChIKey is NBFVAHHLOQOFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl6N3O/c1-2-29-10-9-11-7-8-14(13-6-4-3-5-12(11)13)15-26-16(18(20,21)22)28-17(27-15)19(23,24)25/h3-8H,2,9-10H2,1H3.
What are the key properties of 2-[4-(2-ethoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
2-[4-(2-ethoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 514.07 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxyethyl)naphthalen-1-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 14344168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).