2-fluoro-6-(1H-1,2,4-triazol-1-yl)aniline

• ChemBase ID: 272117
• Molecular Formular: C8H7FN4
• Molecular Mass: 178.1663832
• Monoisotopic Mass: 178.06547446
• SMILES: n1(c2c(c(F)ccc2)N)ncnc1
• Canonical SMILES: Fc1cccc(c1N)n1cncn1
• InChI: InChI=1S/C8H7FN4/c9-6-2-1-3-7(8(6)10)13-5-11-4-12-13/h1-5H,10H2
• InChIKey: HIDKUYLZBFIMHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(1H-1,2,4-triazol-1-yl)aniline
• IUPAC Traditional name: 2-fluoro-6-(1,2,4-triazol-1-yl)aniline
• Synonyms: 2-fluoro-6-(1H-1,2,4-triazol-1-yl)aniline

Database IDs

• MDL Number: MFCD12149615
• PubChem SID: 164328027
• PubChem CID: 50989644

CALCULATED PROPERTIES

• Acid pKa: 17.629375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6860848
• LogD (pH = 7.4): 0.6863177
• Log P: 0.68632066
• Molar Refractivity: 48.5106 cm^3
• Polarizability: 17.34872 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 0.465

Product Information

• Purity: 95%