2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 60881
• Molecular Formular: C9H8FN5
• Molecular Mass: 205.1917232
• Monoisotopic Mass: 205.0763735
• SMILES: n1c(ncnc1N)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Nc1ncnc(n1)N
• InChI: InChI=1S/C9H8FN5/c10-6-1-3-7(4-2-6)14-9-13-5-12-8(11)15-9/h1-5H,(H3,11,12,13,14,15)
• InChIKey: CGCAZIWUCXRTKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
• Synonyms: N-(4-Fluorophenyl)-1,3,5-triazine-2,4-diamine; 2-Amino-4-(4-fluorophenylamino)-1,3,5-triazine 97%; N-(4-Fluoro-phenyl)-[1,3,5]triazine-2,4-diamine

Database IDs

• CAS Number: 1549-50-4
• MDL Number: MFCD01320741
• PubChem SID: 162026622
• PubChem CID: 704922

CALCULATED PROPERTIES

• Acid pKa: 12.910485
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9224286
• LogD (pH = 7.4): 1.9664133
• Log P: 1.9670058
• Molar Refractivity: 55.8166 cm^3
• Polarizability: 19.250809 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.908

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%