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

• ChemBase ID: 281688
• Molecular Formular: C10H16F3N3OS
• Molecular Mass: 283.3137496
• Monoisotopic Mass: 283.09661781
• SMILES: c1(C(C(F)(F)F)(O)CN)sc(nc1)N(CC)CC
• Canonical SMILES: CCN(c1ncc(s1)C(C(F)(F)F)(CN)O)CC
• InChI: InChI=1S/C10H16F3N3OS/c1-3-16(4-2)8-15-5-7(18-8)9(17,6-14)10(11,12)13/h5,17H,3-4,6,14H2,1-2H3
• InChIKey: JOCCGHWDGCGLKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705902
• PubChem SID: 180667219
• PubChem CID: 47003446

CALCULATED PROPERTIES

• Acid pKa: 8.305016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1596442
• LogD (pH = 7.4): 0.31171498
• Log P: 1.1569268
• Molar Refractivity: 64.2252 cm^3
• Polarizability: 23.755829 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.556

Product Information

• Purity: 95%