4-amino-1,1,1-trifluoro-2-phenylbutan-2-ol

• ChemBase ID: 268253
• Molecular Formular: C10H12F3NO
• Molecular Mass: 219.2035896
• Monoisotopic Mass: 219.08709867
• SMILES: C(C(c1ccccc1)(CCN)O)(F)(F)F
• Canonical SMILES: NCCC(C(F)(F)F)(c1ccccc1)O
• InChI: InChI=1S/C10H12F3NO/c11-10(12,13)9(15,6-7-14)8-4-2-1-3-5-8/h1-5,15H,6-7,14H2
• InChIKey: SXMGSHLECMUKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1,1,1-trifluoro-2-phenylbutan-2-ol
• IUPAC Traditional name: 4-amino-1,1,1-trifluoro-2-phenylbutan-2-ol
• Synonyms: 4-amino-1,1,1-trifluoro-2-phenylbutan-2-ol

Database IDs

• MDL Number: MFCD16622070
• PubChem SID: 164324163
• PubChem CID: 47003262

CALCULATED PROPERTIES

• Acid pKa: 10.660874
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5935491
• LogD (pH = 7.4): -0.7775824
• Log P: 1.1396219
• Molar Refractivity: 50.699 cm^3
• Polarizability: 19.120407 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.404

Product Information

• Purity: 95%