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

• ChemBase ID: 93877
• Molecular Formular: C9H8FN5
• Molecular Mass: 205.1917232
• Monoisotopic Mass: 205.0763735
• SMILES: N(c1ncnc(n1)N)c1ccccc1F
• Canonical SMILES: Nc1ncnc(n1)Nc1ccccc1F
• InChI: InChI=1S/C9H8FN5/c10-6-3-1-2-4-7(6)14-9-13-5-12-8(11)15-9/h1-5H,(H3,11,12,13,14,15)
• InChIKey: ZAMMIEBQTCXPTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine
• Synonyms: 2-Amino-4-(2-fluorophenylamino)-1,3,5-triazine 97%

Database IDs

• CAS Number: 66088-45-7
• MDL Number: MFCD00052347
• PubChem SID: 162080532
• PubChem CID: 697386

CALCULATED PROPERTIES

• Acid pKa: 10.365074
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9309483
• LogD (pH = 7.4): 1.9660735
• Log P: 1.9670058
• Molar Refractivity: 55.8166 cm^3
• Polarizability: 19.251936 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201-202°C

Safety Information

• Storage Warning: Irritant