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

• ChemBase ID: 264471
• Molecular Formular: C6H5F3N2O
• Molecular Mass: 178.1119096
• Monoisotopic Mass: 178.03539745
• SMILES: c1(C(=O)C(F)(F)F)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O/c1-11-3-4(2-10-11)5(12)6(7,8)9/h2-3H,1H3
• InChIKey: KMXAUIFVNXNCEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10699045
• PubChem SID: 164320381
• PubChem CID: 45602078

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0910696
• LogD (pH = 7.4): 1.0910819
• Log P: 1.091082
• Molar Refractivity: 46.3744 cm^3
• Polarizability: 12.333201 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.543

Product Information

• Purity: 95%