1-[4-(diethylamino)-2-hydroxyphenyl]-2,2,2-trifluoroethan-1-one

• ChemBase ID: 41138
• Molecular Formular: C12H14F3NO2
• Molecular Mass: 261.2402696
• Monoisotopic Mass: 261.09766335
• SMILES: c1c(cc(c(c1)C(=O)C(F)(F)F)O)N(CC)CC
• Canonical SMILES: CCN(c1ccc(c(c1)O)C(=O)C(F)(F)F)CC
• InChI: InChI=1S/C12H14F3NO2/c1-3-16(4-2)8-5-6-9(10(17)7-8)11(18)12(13,14)15/h5-7,17H,3-4H2,1-2H3
• InChIKey: OAVOCVYNBQRORC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(diethylamino)-2-hydroxyphenyl]-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-[4-(diethylamino)-2-hydroxyphenyl]-2,2,2-trifluoroethanone
• Synonyms: 1-[4-(Diethylamino)-2-hydroxyphenyl]-2,2,2-trifluoro-1-ethanone

Database IDs

• CAS Number: 333303-11-0
• MDL Number: MFCD08056623
• PubChem SID: 162045901
• PubChem CID: 10777805

CALCULATED PROPERTIES

• Acid pKa: 9.867822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8304968
• LogD (pH = 7.4): 3.8298407
• Log P: 3.8313165
• Molar Refractivity: 63.3777 cm^3
• Polarizability: 22.53178 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 52 °C; 51-52°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%