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

• ChemBase ID: 270418
• Molecular Formular: C8H5BrFN3S
• Molecular Mass: 274.1128032
• Monoisotopic Mass: 272.9371584
• SMILES: s1c(nnc1N)c1cc(c(cc1)Br)F
• Canonical SMILES: Nc1nnc(s1)c1ccc(c(c1)F)Br
• InChI: InChI=1S/C8H5BrFN3S/c9-5-2-1-4(3-6(5)10)7-12-13-8(11)14-7/h1-3H,(H2,11,13)
• InChIKey: VIWIOINMCCYXNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromo-3-fluorophenyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(4-bromo-3-fluorophenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(4-bromo-3-fluorophenyl)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD16084789
• PubChem SID: 164326328
• PubChem CID: 50989711

CALCULATED PROPERTIES

• Acid pKa: 14.81464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5398347
• LogD (pH = 7.4): 2.5398407
• Log P: 2.5398407
• Molar Refractivity: 68.5037 cm^3
• Polarizability: 21.35892 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.652

Product Information

• Purity: 95%