2-(2-amino-1,3-thiazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol

• ChemBase ID: 229564
• Molecular Formular: C6H4F6N2OS
• Molecular Mass: 266.1641792
• Monoisotopic Mass: 265.99485308
• SMILES: c1(C(C(F)(F)F)(C(F)(F)F)O)sc(nc1)N
• Canonical SMILES: OC(C(F)(F)F)(C(F)(F)F)c1cnc(s1)N
• InChI: InChI=1S/C6H4F6N2OS/c7-5(8,9)4(15,6(10,11)12)2-1-14-3(13)16-2/h1,15H,(H2,13,14)
• InChIKey: UMAOHXPHVQUDRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-1,3-thiazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• IUPAC Traditional name: 2-(2-amino-1,3-thiazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• Synonyms: 2-(2-amino-1,3-thiazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol

Database IDs

• MDL Number: MFCD02704596
• PubChem SID: 164285474
• PubChem CID: 2318066

CALCULATED PROPERTIES

• Acid pKa: 6.978349
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.703007
• LogD (pH = 7.4): 1.182172
• Log P: 1.7461805
• Molar Refractivity: 42.5001 cm^3
• Polarizability: 15.231903 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.417

Product Information

• Purity: 95%