4-(trifluoromethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 118087
• Molecular Formular: C8H5F3N2S
• Molecular Mass: 218.1989096
• Monoisotopic Mass: 218.01255383
• SMILES: c12nc(sc2cccc1C(F)(F)F)N
• Canonical SMILES: Nc1sc2c(n1)c(ccc2)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2S/c9-8(10,11)4-2-1-3-5-6(4)13-7(12)14-5/h1-3H,(H2,12,13)
• InChIKey: FGZBTCDIPNGYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-(trifluoromethyl)-1,3-benzothiazol-2-amine
• Synonyms: 4-(trifluoromethyl)-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 60388-36-5
• MDL Number: MFCD00160038
• PubChem SID: 162089747
• PubChem CID: 108937

CALCULATED PROPERTIES

• Acid pKa: 16.302849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8415475
• LogD (pH = 7.4): 2.8465798
• Log P: 2.8466444
• Molar Refractivity: 47.2761 cm^3
• Polarizability: 17.917719 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Partition Coefficient: 2.58176
• Hydrophobicity(logP): 2.785

Product Information

• Purity: 95%; 95+%