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

• ChemBase ID: 60869
• Molecular Formular: C9H8FN5
• Molecular Mass: 205.1917232
• Monoisotopic Mass: 205.0763735
• SMILES: n1c(ncnc1N)Nc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Nc1ncnc(n1)N
• InChI: InChI=1S/C9H8FN5/c10-6-2-1-3-7(4-6)14-9-13-5-12-8(11)15-9/h1-5H,(H3,11,12,13,14,15)
• InChIKey: JKCGOWLLLHSYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00203535
• PubChem SID: 162026610
• PubChem CID: 2737693

CALCULATED PROPERTIES

• Acid pKa: 12.110346
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9237216
• LogD (pH = 7.4): 1.9664243
• Log P: 1.9670058
• Molar Refractivity: 55.8166 cm^3
• Polarizability: 19.251 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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