4-amino-2-(1,3-benzothiazol-2-yl)-1,1,1-trifluorobutan-2-ol

• ChemBase ID: 268556
• Molecular Formular: C11H11F3N2OS
• Molecular Mass: 276.2780496
• Monoisotopic Mass: 276.05441864
• SMILES: c1(C(C(F)(F)F)(CCN)O)nc2c(s1)cccc2
• Canonical SMILES: NCCC(C(F)(F)F)(c1nc2c(s1)cccc2)O
• InChI: InChI=1S/C11H11F3N2OS/c12-11(13,14)10(17,5-6-15)9-16-7-3-1-2-4-8(7)18-9/h1-4,17H,5-6,15H2
• InChIKey: XOVGXQHEJVFZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(1,3-benzothiazol-2-yl)-1,1,1-trifluorobutan-2-ol
• IUPAC Traditional name: 4-amino-2-(1,3-benzothiazol-2-yl)-1,1,1-trifluorobutan-2-ol
• Synonyms: 4-amino-2-(1,3-benzothiazol-2-yl)-1,1,1-trifluorobutan-2-ol

Database IDs

• MDL Number: MFCD16622147
• PubChem SID: 164324466
• PubChem CID: 47003351

CALCULATED PROPERTIES

• Acid pKa: 9.1972885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0746936
• LogD (pH = 7.4): -0.25020814
• Log P: 1.1275784
• Molar Refractivity: 61.2469 cm^3
• Polarizability: 24.416777 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.342

Product Information

• Purity: 95%