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

• ChemBase ID: 246257
• Molecular Formular: C11H9F3N2O
• Molecular Mass: 242.1971696
• Monoisotopic Mass: 242.06669758
• SMILES: c1(cn(nc1)c1ccccc1)C(C(F)(F)F)O
• Canonical SMILES: OC(C(F)(F)F)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C11H9F3N2O/c12-11(13,14)10(17)8-6-15-16(7-8)9-4-2-1-3-5-9/h1-7,10,17H
• InChIKey: FFYRLQHGYWNWAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(1-phenyl-1H-pyrazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-(1-phenylpyrazol-4-yl)ethanol
• Synonyms: 2,2,2-trifluoro-1-(1-phenyl-1H-pyrazol-4-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD16215894
• PubChem SID: 164302167
• PubChem CID: 54978509

CALCULATED PROPERTIES

• Acid pKa: 10.427776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3065515
• LogD (pH = 7.4): 2.3061707
• Log P: 2.306578
• Molar Refractivity: 56.3559 cm^3
• Polarizability: 20.986975 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.931

Product Information

• Purity: 95%