1-(2-aminophenyl)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 247040
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: C(C(c1c(N)cccc1)O)(F)(F)F
• Canonical SMILES: Nc1ccccc1C(C(F)(F)F)O
• InChI: InChI=1S/C8H8F3NO/c9-8(10,11)7(13)5-3-1-2-4-6(5)12/h1-4,7,13H,12H2
• InChIKey: MEYKEXQUMCFNCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminophenyl)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-(2-aminophenyl)-2,2,2-trifluoroethanol
• Synonyms: 1-(2-aminophenyl)-2,2,2-trifluoroethan-1-ol

Database IDs

• MDL Number: MFCD20691011
• PubChem SID: 164302950
• PubChem CID: 18752826

CALCULATED PROPERTIES

• Acid pKa: 10.7474575
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3906919
• LogD (pH = 7.4): 1.3916241
• Log P: 1.3918334
• Molar Refractivity: 42.6946 cm^3
• Polarizability: 15.184226 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.6

Product Information

• Purity: 95%