2-(trichloromethyl)-1,3,5-triazine;1-(trichloromethyl)-3-(trifluoromethyl)benzene

C12H6Cl6F3N3 — CID 87501958

IUPAC2-(trichloromethyl)-1,3,5-triazine;1-(trichloromethyl)-3-(trifluoromethyl)benzene
SMILESClC(Cl)(Cl)c1ncncn1.FC(F)(F)c1cccc(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C8H4Cl3F3.C4H2Cl3N3/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;5-4(6,7)3-9-1-8-2-10-3/h1-4H;1-2H
InChIKeyHIPBBVQAFHOGJT-UHFFFAOYSA-N
MW461.91 g/mol
LogP6.23
Rot. Bonds

About 2-(trichloromethyl)-1,3,5-triazine;1-(trichloromethyl)-3-(trifluoromethyl)benzene

2-(trichloromethyl)-1,3,5-triazine;1-(trichloromethyl)-3-(trifluoromethyl)benzene (PubChem CID 87501958) has the molecular formula C12H6Cl6F3N3 and a molecular weight of 461.91 g/mol. Its IUPAC name is 2-(trichloromethyl)-1,3,5-triazine;1-(trichloromethyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(trichloromethyl)-1,3,5-triazine;1-(trichloromethyl)-3-(trifluoromethyl)benzene
PubChem CID87501958
Molecular FormulaC12H6Cl6F3N3
Molecular Weight461.91 g/mol
Exact Mass458.86
IUPAC Name2-(trichloromethyl)-1,3,5-triazine;1-(trichloromethyl)-3-(trifluoromethyl)benzene
SMILESClC(Cl)(Cl)c1ncncn1.FC(F)(F)c1cccc(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C8H4Cl3F3.C4H2Cl3N3/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;5-4(6,7)3-9-1-8-2-10-3/h1-4H;1-2H
InChIKeyHIPBBVQAFHOGJT-UHFFFAOYSA-N
XLogP6.23
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.91
LogP ≤ 56.23
H-Bond Donors ≤ 50
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-(trichloromethyl)-1,3,5-triazine;1-(trichloromethyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 2-(trichloromethyl)-1,3,5-triazine;1-(trichloromethyl)-3-(trifluoromethyl)benzene (CID 87501958) is 2-(trichloromethyl)-1,3,5-triazine;1-(trichloromethyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(trichloromethyl)-1,3,5-triazine;1-(trichloromethyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-(trichloromethyl)-1,3,5-triazine;1-(trichloromethyl)-3-(trifluoromethyl)benzene is ClC(Cl)(Cl)c1ncncn1.FC(F)(F)c1cccc(C(Cl)(Cl)Cl)c1.
What is the InChIKey of 2-(trichloromethyl)-1,3,5-triazine;1-(trichloromethyl)-3-(trifluoromethyl)benzene?
The InChIKey is HIPBBVQAFHOGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl3F3.C4H2Cl3N3/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;5-4(6,7)3-9-1-8-2-10-3/h1-4H;1-2H.
What are the key properties of 2-(trichloromethyl)-1,3,5-triazine;1-(trichloromethyl)-3-(trifluoromethyl)benzene?
2-(trichloromethyl)-1,3,5-triazine;1-(trichloromethyl)-3-(trifluoromethyl)benzene has a molecular weight of 461.91 g/mol, XLogP of 6.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trichloromethyl)-1,3,5-triazine;1-(trichloromethyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 87501958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).