1-[4-(dimethylamino)phenyl]-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 796090
• Molecular Formular: C10H12F3NO
• Molecular Mass: 219.2035896
• Monoisotopic Mass: 219.08709867
• SMILES: C(C(F)(F)F)(O)c1ccc(cc1)N(C)C
• Canonical SMILES: OC(C(F)(F)F)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C10H12F3NO/c1-14(2)8-5-3-7(4-6-8)9(15)10(11,12)13/h3-6,9,15H,1-2H3
• InChIKey: SOYRNYDJSIZAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)phenyl]-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanol
• Synonyms: 1-(4-(DiMethylaMino)phenyl)-2,2,2-trifluoroethanol

Database IDs

• CAS Number: 75822-13-8

CALCULATED PROPERTIES

• Acid pKa: 10.872694
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.258327
• LogD (pH = 7.4): 2.3276947
• Log P: 2.3288033
• Molar Refractivity: 52.4228 cm^3
• Polarizability: 18.772793 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%