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

• ChemBase ID: 258161
• Molecular Formular: C10H12F3NO
• Molecular Mass: 219.2035896
• Monoisotopic Mass: 219.08709867
• SMILES: C(C(C(Cc1ccccc1)N)O)(F)(F)F
• Canonical SMILES: NC(C(C(F)(F)F)O)Cc1ccccc1
• InChI: InChI=1S/C10H12F3NO/c11-10(12,13)9(15)8(14)6-7-4-2-1-3-5-7/h1-5,8-9,15H,6,14H2
• InChIKey: OCZXOWATVOYDFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,1,1-trifluoro-4-phenylbutan-2-ol
• IUPAC Traditional name: 3-amino-1,1,1-trifluoro-4-phenylbutan-2-ol
• Synonyms: 3-amino-1,1,1-trifluoro-4-phenylbutan-2-ol

Database IDs

• MDL Number: MFCD08691385
• PubChem SID: 164314071
• PubChem CID: 14503249

CALCULATED PROPERTIES

• Acid pKa: 11.057025
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1721264
• LogD (pH = 7.4): 0.009275748
• Log P: 1.7722038
• Molar Refractivity: 50.3692 cm^3
• Polarizability: 19.056587 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.65

Product Information

• Purity: 95%