5-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 12551
• Molecular Formular: C8H6FN3S
• Molecular Mass: 195.2167432
• Monoisotopic Mass: 195.02664643
• SMILES: n1nc(sc1c1ccccc1F)N
• Canonical SMILES: Nc1nnc(s1)c1ccccc1F
• InChI: InChI=1S/C8H6FN3S/c9-6-4-2-1-3-5(6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
• InChIKey: COIYYVXYSKVNIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-Fluoro-phenyl)-[1,3,4]thiadiazol-2-ylamine; 5-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 59565-51-4
• MDL Number: MFCD00981035
• PubChem SID: 160975858
• PubChem CID: 554209

CALCULATED PROPERTIES

• Acid pKa: 14.5823555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7710844
• LogD (pH = 7.4): 1.771088
• Log P: 1.7710881
• Molar Refractivity: 60.8809 cm^3
• Polarizability: 18.369884 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false