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

• ChemBase ID: 180249
• Molecular Formular: C8H5F3N2S
• Molecular Mass: 218.1989096
• Monoisotopic Mass: 218.01255383
• SMILES: n1c(sc2c1cc(C(F)(F)F)cc2)N
• Canonical SMILES: Nc1sc2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2S/c9-8(10,11)4-1-2-6-5(3-4)13-7(12)14-6/h1-3H,(H2,12,13)
• InChIKey: ARKYDZKUBJMEDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-(trifluoromethyl)-1,3-benzothiazol-2-amine
• Synonyms: 2-Amino-5-trifluoromethylbenzothiazole; 5-(trifluoromethyl)-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 60388-38-7
• MDL Number: MFCD05861632
• PubChem SID: 164236159
• PubChem CID: 7018625

CALCULATED PROPERTIES

• Acid pKa: 16.359617
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8230798
• LogD (pH = 7.4): 2.846339
• Log P: 2.8466444
• Molar Refractivity: 47.2761 cm^3
• Polarizability: 17.913698 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.785

Product Information

• Purity: 95%