3-amino-2-[2-(dimethylamino)-1,3-thiazol-5-yl]-1,1,1-trifluoropropan-2-ol

• ChemBase ID: 281687
• Molecular Formular: C8H12F3N3OS
• Molecular Mass: 255.2605896
• Monoisotopic Mass: 255.06531768
• SMILES: c1(C(C(F)(F)F)(O)CN)sc(nc1)N(C)C
• Canonical SMILES: NCC(C(F)(F)F)(c1cnc(s1)N(C)C)O
• InChI: InChI=1S/C8H12F3N3OS/c1-14(2)6-13-3-5(16-6)7(15,4-12)8(9,10)11/h3,15H,4,12H2,1-2H3
• InChIKey: YKIWQWNRIQJGQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[2-(dimethylamino)-1,3-thiazol-5-yl]-1,1,1-trifluoropropan-2-ol
• IUPAC Traditional name: 3-amino-2-[2-(dimethylamino)-1,3-thiazol-5-yl]-1,1,1-trifluoropropan-2-ol
• Synonyms: 3-amino-2-[2-(dimethylamino)-1,3-thiazol-5-yl]-1,1,1-trifluoropropan-2-ol

Database IDs

• MDL Number: MFCD14705901
• PubChem SID: 180667218
• PubChem CID: 47003445

CALCULATED PROPERTIES

• Acid pKa: 8.308117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8737588
• LogD (pH = 7.4): -0.4027059
• Log P: 0.44485915
• Molar Refractivity: 54.728 cm^3
• Polarizability: 20.176104 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.499

Product Information

• Purity: 95%