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

C12H6Cl6F3N3 — CID 12947651

IUPAC4-phenyl-2,6-bis(trichloromethyl)-4-(trifluoromethyl)-1H-1,3,5-triazine
SMILESFC(F)(F)C1(c2ccccc2)N=C(C(Cl)(Cl)Cl)NC(C(Cl)(Cl)Cl)=N1
InChIInChI=1S/C12H6Cl6F3N3/c13-10(14,15)7-22-8(11(16,17)18)24-9(23-7,12(19,20)21)6-4-2-1-3-5-6/h1-5H,(H,22,23,24)
InChIKeyOLESABFILGWCMD-UHFFFAOYSA-N
MW461.91 g/mol
LogP5.54
Rot. Bonds1

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

4-phenyl-2,6-bis(trichloromethyl)-4-(trifluoromethyl)-1H-1,3,5-triazine (PubChem CID 12947651) has the molecular formula C12H6Cl6F3N3 and a molecular weight of 461.91 g/mol. Its IUPAC name is 4-phenyl-2,6-bis(trichloromethyl)-4-(trifluoromethyl)-1H-1,3,5-triazine.

Molecular Properties

Compound Name4-phenyl-2,6-bis(trichloromethyl)-4-(trifluoromethyl)-1H-1,3,5-triazine
PubChem CID12947651
Molecular FormulaC12H6Cl6F3N3
Molecular Weight461.91 g/mol
Exact Mass458.86
IUPAC Name4-phenyl-2,6-bis(trichloromethyl)-4-(trifluoromethyl)-1H-1,3,5-triazine
SMILESFC(F)(F)C1(c2ccccc2)N=C(C(Cl)(Cl)Cl)NC(C(Cl)(Cl)Cl)=N1
InChIInChI=1S/C12H6Cl6F3N3/c13-10(14,15)7-22-8(11(16,17)18)24-9(23-7,12(19,20)21)6-4-2-1-3-5-6/h1-5H,(H,22,23,24)
InChIKeyOLESABFILGWCMD-UHFFFAOYSA-N
XLogP5.54
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.91
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-phenyl-2,6-bis(trichloromethyl)-4-(trifluoromethyl)-1H-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2,6-bis(trichloromethyl)-4-(trifluoromethyl)-1H-1,3,5-triazine?
The IUPAC name of 4-phenyl-2,6-bis(trichloromethyl)-4-(trifluoromethyl)-1H-1,3,5-triazine (CID 12947651) is 4-phenyl-2,6-bis(trichloromethyl)-4-(trifluoromethyl)-1H-1,3,5-triazine.
What is the SMILES notation for 4-phenyl-2,6-bis(trichloromethyl)-4-(trifluoromethyl)-1H-1,3,5-triazine?
The canonical SMILES for 4-phenyl-2,6-bis(trichloromethyl)-4-(trifluoromethyl)-1H-1,3,5-triazine is FC(F)(F)C1(c2ccccc2)N=C(C(Cl)(Cl)Cl)NC(C(Cl)(Cl)Cl)=N1.
What is the InChIKey of 4-phenyl-2,6-bis(trichloromethyl)-4-(trifluoromethyl)-1H-1,3,5-triazine?
The InChIKey is OLESABFILGWCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl6F3N3/c13-10(14,15)7-22-8(11(16,17)18)24-9(23-7,12(19,20)21)6-4-2-1-3-5-6/h1-5H,(H,22,23,24).
What are the key properties of 4-phenyl-2,6-bis(trichloromethyl)-4-(trifluoromethyl)-1H-1,3,5-triazine?
4-phenyl-2,6-bis(trichloromethyl)-4-(trifluoromethyl)-1H-1,3,5-triazine has a molecular weight of 461.91 g/mol, XLogP of 5.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2,6-bis(trichloromethyl)-4-(trifluoromethyl)-1H-1,3,5-triazine is sourced from PubChem (CID 12947651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).