3-amino-1,1,1-trifluoro-3-phenylpropan-2-ol

• ChemBase ID: 265005
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: C(C(C(c1ccccc1)N)O)(F)(F)F
• Canonical SMILES: NC(C(C(F)(F)F)O)c1ccccc1
• InChI: InChI=1S/C9H10F3NO/c10-9(11,12)8(14)7(13)6-4-2-1-3-5-6/h1-5,7-8,14H,13H2
• InChIKey: GFSZBXASMXIZSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,1,1-trifluoro-3-phenylpropan-2-ol
• IUPAC Traditional name: 3-amino-1,1,1-trifluoro-3-phenylpropan-2-ol
• Synonyms: 3-amino-1,1,1-trifluoro-3-phenylpropan-2-ol

Database IDs

• MDL Number: MFCD08691394
• PubChem SID: 164320915
• PubChem CID: 16228658

CALCULATED PROPERTIES

• Acid pKa: 10.935018
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3994269
• LogD (pH = 7.4): -0.03606282
• Log P: 1.4835426
• Molar Refractivity: 45.6142 cm^3
• Polarizability: 17.319319 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.261

Product Information

• Purity: 95%