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

• ChemBase ID: 274835
• Molecular Formular: C8H9F3N2O
• Molecular Mass: 206.1650696
• Monoisotopic Mass: 206.06669758
• SMILES: c1(c(nn(c1C)C)C)C(=O)C(F)(F)F
• Canonical SMILES: Cc1nn(c(c1C(=O)C(F)(F)F)C)C
• InChI: InChI=1S/C8H9F3N2O/c1-4-6(5(2)13(3)12-4)7(14)8(9,10)11/h1-3H3
• InChIKey: ZIQGDXWRGNPXBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838994
• PubChem SID: 164330745
• PubChem CID: 54593392

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4215757
• LogD (pH = 7.4): 1.422008
• Log P: 1.4220135
• Molar Refractivity: 56.1156 cm^3
• Polarizability: 15.727323 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.081

Product Information

• Purity: 95%