6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-amine

• ChemBase ID: 94957
• Molecular Formular: C9H7F3N2OS
• Molecular Mass: 248.2248896
• Monoisotopic Mass: 248.02311851
• SMILES: s1c(nc2ccc(cc12)OCC(F)(F)F)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)OCC(F)(F)F
• InChI: InChI=1S/C9H7F3N2OS/c10-9(11,12)4-15-5-1-2-6-7(3-5)16-8(13)14-6/h1-3H,4H2,(H2,13,14)
• InChIKey: AUASPYTYDDWIAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-amine
• Synonyms: 6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-amine; 2-Amino-6-(2,2,2-trifluoroethoxy)benzothiazole

Database IDs

• MDL Number: MFCD08458085
• PubChem SID: 162081609
• PubChem CID: 10562485

CALCULATED PROPERTIES

• Acid pKa: 16.48774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7044663
• LogD (pH = 7.4): 2.7653813
• Log P: 2.7662208
• Molar Refractivity: 53.2157 cm^3
• Polarizability: 20.487652 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 3.324

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%