5-(2,6-difluorophenyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 238180
• Molecular Formular: C8H5F2N3S
• Molecular Mass: 213.2072064
• Monoisotopic Mass: 213.01722462
• SMILES: c1(sc(nn1)N)c1c(F)cccc1F
• Canonical SMILES: Nc1nnc(s1)c1c(F)cccc1F
• InChI: InChI=1S/C8H5F2N3S/c9-4-2-1-3-5(10)6(4)7-12-13-8(11)14-7/h1-3H,(H2,11,13)
• InChIKey: DHXTUPRTHLDAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-difluorophenyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2,6-difluorophenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2,6-difluorophenyl)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD05860346
• PubChem SID: 164294090
• PubChem CID: 935312

CALCULATED PROPERTIES

• Acid pKa: 14.306825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.913788
• LogD (pH = 7.4): 1.91379
• Log P: 1.9137901
• Molar Refractivity: 61.0973 cm^3
• Polarizability: 18.173409 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.932

Product Information

• Purity: 95%