2-phenyl-4,6-bis(trichloromethyl)-1,4-dihydro-1,3,5-triazine

C11H7Cl6N3 — CID 3090226

IUPAC2-phenyl-4,6-bis(trichloromethyl)-1,4-dihydro-1,3,5-triazine
SMILESClC(Cl)(Cl)C1=NC(C(Cl)(Cl)Cl)N=C(c2ccccc2)N1
InChIInChI=1S/C11H7Cl6N3/c12-10(13,14)8-18-7(6-4-2-1-3-5-6)19-9(20-8)11(15,16)17/h1-5,8H,(H,18,19,20)
InChIKeyFUUPDJWPQXLQRW-UHFFFAOYSA-N
MW393.92 g/mol
LogP4.50
Rot. Bonds1

About 2-phenyl-4,6-bis(trichloromethyl)-1,4-dihydro-1,3,5-triazine

2-phenyl-4,6-bis(trichloromethyl)-1,4-dihydro-1,3,5-triazine (PubChem CID 3090226) has the molecular formula C11H7Cl6N3 and a molecular weight of 393.92 g/mol. Its IUPAC name is 2-phenyl-4,6-bis(trichloromethyl)-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-phenyl-4,6-bis(trichloromethyl)-1,4-dihydro-1,3,5-triazine
PubChem CID3090226
Molecular FormulaC11H7Cl6N3
Molecular Weight393.92 g/mol
Exact Mass390.88
IUPAC Name2-phenyl-4,6-bis(trichloromethyl)-1,4-dihydro-1,3,5-triazine
SMILESClC(Cl)(Cl)C1=NC(C(Cl)(Cl)Cl)N=C(c2ccccc2)N1
InChIInChI=1S/C11H7Cl6N3/c12-10(13,14)8-18-7(6-4-2-1-3-5-6)19-9(20-8)11(15,16)17/h1-5,8H,(H,18,19,20)
InChIKeyFUUPDJWPQXLQRW-UHFFFAOYSA-N
XLogP4.50
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenyl-4,6-bis(trichloromethyl)-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-phenyl-4,6-bis(trichloromethyl)-1,4-dihydro-1,3,5-triazine (CID 3090226) is 2-phenyl-4,6-bis(trichloromethyl)-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-phenyl-4,6-bis(trichloromethyl)-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-phenyl-4,6-bis(trichloromethyl)-1,4-dihydro-1,3,5-triazine is ClC(Cl)(Cl)C1=NC(C(Cl)(Cl)Cl)N=C(c2ccccc2)N1.
What is the InChIKey of 2-phenyl-4,6-bis(trichloromethyl)-1,4-dihydro-1,3,5-triazine?
The InChIKey is FUUPDJWPQXLQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl6N3/c12-10(13,14)8-18-7(6-4-2-1-3-5-6)19-9(20-8)11(15,16)17/h1-5,8H,(H,18,19,20).
What are the key properties of 2-phenyl-4,6-bis(trichloromethyl)-1,4-dihydro-1,3,5-triazine?
2-phenyl-4,6-bis(trichloromethyl)-1,4-dihydro-1,3,5-triazine has a molecular weight of 393.92 g/mol, XLogP of 4.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4,6-bis(trichloromethyl)-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 3090226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).