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

• ChemBase ID: 274283
• Molecular Formular: C6H7F3N2O
• Molecular Mass: 180.1277896
• Monoisotopic Mass: 180.05104751
• SMILES: c1(cn(nc1)C)C(C(F)(F)F)O
• Canonical SMILES: Cn1ncc(c1)C(C(F)(F)F)O
• InChI: InChI=1S/C6H7F3N2O/c1-11-3-4(2-10-11)5(12)6(7,8)9/h2-3,5,12H,1H3
• InChIKey: FDFCPGUHEHHGKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12787666
• PubChem SID: 164330193
• PubChem CID: 54593112

CALCULATED PROPERTIES

• Acid pKa: 10.460621
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6485602
• LogD (pH = 7.4): 0.6482416
• Log P: 0.6486194
• Molar Refractivity: 46.8976 cm^3
• Polarizability: 12.849442 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0080

Product Information

• Purity: 95%