2,4,6-tris[chloro(difluoro)methyl]-4-phenyl-1H-1,3,5-triazine

C12H6Cl3F6N3 — CID 23233454

IUPAC2,4,6-tris[chloro(difluoro)methyl]-4-phenyl-1H-1,3,5-triazine
SMILESFC(F)(Cl)C1=NC(c2ccccc2)(C(F)(F)Cl)N=C(C(F)(F)Cl)N1
InChIInChI=1S/C12H6Cl3F6N3/c13-10(16,17)7-22-8(11(14,18)19)24-9(23-7,12(15,20)21)6-4-2-1-3-5-6/h1-5H,(H,22,23,24)
InChIKeyABPDYCZUTYOFER-UHFFFAOYSA-N
MW412.55 g/mol
LogP4.73
Rot. Bonds4

About 2,4,6-tris[chloro(difluoro)methyl]-4-phenyl-1H-1,3,5-triazine

2,4,6-tris[chloro(difluoro)methyl]-4-phenyl-1H-1,3,5-triazine (PubChem CID 23233454) has the molecular formula C12H6Cl3F6N3 and a molecular weight of 412.55 g/mol. Its IUPAC name is 2,4,6-tris[chloro(difluoro)methyl]-4-phenyl-1H-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris[chloro(difluoro)methyl]-4-phenyl-1H-1,3,5-triazine
PubChem CID23233454
Molecular FormulaC12H6Cl3F6N3
Molecular Weight412.55 g/mol
Exact Mass410.95
IUPAC Name2,4,6-tris[chloro(difluoro)methyl]-4-phenyl-1H-1,3,5-triazine
SMILESFC(F)(Cl)C1=NC(c2ccccc2)(C(F)(F)Cl)N=C(C(F)(F)Cl)N1
InChIInChI=1S/C12H6Cl3F6N3/c13-10(16,17)7-22-8(11(14,18)19)24-9(23-7,12(15,20)21)6-4-2-1-3-5-6/h1-5H,(H,22,23,24)
InChIKeyABPDYCZUTYOFER-UHFFFAOYSA-N
XLogP4.73
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 54.73
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 2,4,6-tris[chloro(difluoro)methyl]-4-phenyl-1H-1,3,5-triazine?
The IUPAC name of 2,4,6-tris[chloro(difluoro)methyl]-4-phenyl-1H-1,3,5-triazine (CID 23233454) is 2,4,6-tris[chloro(difluoro)methyl]-4-phenyl-1H-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris[chloro(difluoro)methyl]-4-phenyl-1H-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris[chloro(difluoro)methyl]-4-phenyl-1H-1,3,5-triazine is FC(F)(Cl)C1=NC(c2ccccc2)(C(F)(F)Cl)N=C(C(F)(F)Cl)N1.
What is the InChIKey of 2,4,6-tris[chloro(difluoro)methyl]-4-phenyl-1H-1,3,5-triazine?
The InChIKey is ABPDYCZUTYOFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl3F6N3/c13-10(16,17)7-22-8(11(14,18)19)24-9(23-7,12(15,20)21)6-4-2-1-3-5-6/h1-5H,(H,22,23,24).
What are the key properties of 2,4,6-tris[chloro(difluoro)methyl]-4-phenyl-1H-1,3,5-triazine?
2,4,6-tris[chloro(difluoro)methyl]-4-phenyl-1H-1,3,5-triazine has a molecular weight of 412.55 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[chloro(difluoro)methyl]-4-phenyl-1H-1,3,5-triazine is sourced from PubChem (CID 23233454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).