2,2,2-trifluoro-1-(trimethyl-1H-pyrazol-4-yl)ethan-1-ol

• ChemBase ID: 238290
• Molecular Formular: C8H11F3N2O
• Molecular Mass: 208.1809496
• Monoisotopic Mass: 208.08234764
• SMILES: c1(c(nn(c1C)C)C)C(C(F)(F)F)O
• Canonical SMILES: Cc1nn(c(c1C(C(F)(F)F)O)C)C
• InChI: InChI=1S/C8H11F3N2O/c1-4-6(5(2)13(3)12-4)7(14)8(9,10)11/h7,14H,1-3H3
• InChIKey: VRIONNHWZSTHSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(trimethyl-1H-pyrazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-(trimethylpyrazol-4-yl)ethanol
• Synonyms: 2,2,2-trifluoro-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD16067946
• PubChem SID: 164294200
• PubChem CID: 61644637

CALCULATED PROPERTIES

• Acid pKa: 10.467632
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9780233
• LogD (pH = 7.4): 0.97916055
• Log P: 0.9795509
• Molar Refractivity: 56.6388 cm^3
• Polarizability: 16.252123 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 0.43

Product Information

• Purity: 95%