2-(azidomethyl)-4-(2,4-difluorophenyl)-6-(trichloromethyl)-1,3,5-triazine

C11H5Cl3F2N6 — CID 121336284

IUPAC2-(azidomethyl)-4-(2,4-difluorophenyl)-6-(trichloromethyl)-1,3,5-triazine
SMILES[N-]=[N+]=NCc1nc(-c2ccc(F)cc2F)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C11H5Cl3F2N6/c12-11(13,14)10-20-8(4-18-22-17)19-9(21-10)6-2-1-5(15)3-7(6)16/h1-3H,4H2
InChIKeyICHWTVGDOLGNRP-UHFFFAOYSA-N
MW365.56 g/mol
LogP4.45
Rot. Bonds3

About 2-(azidomethyl)-4-(2,4-difluorophenyl)-6-(trichloromethyl)-1,3,5-triazine

2-(azidomethyl)-4-(2,4-difluorophenyl)-6-(trichloromethyl)-1,3,5-triazine (PubChem CID 121336284) has the molecular formula C11H5Cl3F2N6 and a molecular weight of 365.56 g/mol. Its IUPAC name is 2-(azidomethyl)-4-(2,4-difluorophenyl)-6-(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(azidomethyl)-4-(2,4-difluorophenyl)-6-(trichloromethyl)-1,3,5-triazine
PubChem CID121336284
Molecular FormulaC11H5Cl3F2N6
Molecular Weight365.56 g/mol
Exact Mass363.96
IUPAC Name2-(azidomethyl)-4-(2,4-difluorophenyl)-6-(trichloromethyl)-1,3,5-triazine
SMILES[N-]=[N+]=NCc1nc(-c2ccc(F)cc2F)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C11H5Cl3F2N6/c12-11(13,14)10-20-8(4-18-22-17)19-9(21-10)6-2-1-5(15)3-7(6)16/h1-3H,4H2
InChIKeyICHWTVGDOLGNRP-UHFFFAOYSA-N
XLogP4.45
TPSA87.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.56
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-4-(2,4-difluorophenyl)-6-(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-(azidomethyl)-4-(2,4-difluorophenyl)-6-(trichloromethyl)-1,3,5-triazine (CID 121336284) is 2-(azidomethyl)-4-(2,4-difluorophenyl)-6-(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-(azidomethyl)-4-(2,4-difluorophenyl)-6-(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-(azidomethyl)-4-(2,4-difluorophenyl)-6-(trichloromethyl)-1,3,5-triazine is [N-]=[N+]=NCc1nc(-c2ccc(F)cc2F)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 2-(azidomethyl)-4-(2,4-difluorophenyl)-6-(trichloromethyl)-1,3,5-triazine?
The InChIKey is ICHWTVGDOLGNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl3F2N6/c12-11(13,14)10-20-8(4-18-22-17)19-9(21-10)6-2-1-5(15)3-7(6)16/h1-3H,4H2.
What are the key properties of 2-(azidomethyl)-4-(2,4-difluorophenyl)-6-(trichloromethyl)-1,3,5-triazine?
2-(azidomethyl)-4-(2,4-difluorophenyl)-6-(trichloromethyl)-1,3,5-triazine has a molecular weight of 365.56 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-4-(2,4-difluorophenyl)-6-(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 121336284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).