4,5,6-trifluoro-1,3-benzothiazol-2-amine

• ChemBase ID: 229611
• Molecular Formular: C7H3F3N2S
• Molecular Mass: 204.1723296
• Monoisotopic Mass: 203.99690377
• SMILES: c12nc(sc2cc(c(c1F)F)F)N
• Canonical SMILES: Nc1sc2c(n1)c(F)c(c(c2)F)F
• InChI: InChI=1S/C7H3F3N2S/c8-2-1-3-6(5(10)4(2)9)12-7(11)13-3/h1H,(H2,11,12)
• InChIKey: FKOMJCFVDCQUNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6-trifluoro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4,5,6-trifluoro-1,3-benzothiazol-2-amine
• Synonyms: 4,5,6-Trifluoro-benzothiazol-2-ylamine

Database IDs

• MDL Number: MFCD02705176
• PubChem SID: 164285521
• PubChem CID: 2318828

CALCULATED PROPERTIES

• Acid pKa: 17.039984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3924959
• LogD (pH = 7.4): 2.3968458
• Log P: 2.3969016
• Molar Refractivity: 41.9516 cm^3
• Polarizability: 16.032038 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.125

Product Information

• Purity: 95%