1-(2,2,2-trifluoroethyl)-1H-pyrazole

• ChemBase ID: 238484
• Molecular Formular: C5H5F3N2
• Molecular Mass: 150.1018096
• Monoisotopic Mass: 150.04048283
• SMILES: C(Cn1nccc1)(F)(F)F
• Canonical SMILES: FC(Cn1cccn1)(F)F
• InChI: InChI=1S/C5H5F3N2/c6-5(7,8)4-10-3-1-2-9-10/h1-3H,4H2
• InChIKey: DNHVFNDOHJKATM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,2-trifluoroethyl)-1H-pyrazole
• IUPAC Traditional name: 1-(2,2,2-trifluoroethyl)pyrazole
• Synonyms: 1-(2,2,2-trifluoroethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD09473568
• PubChem SID: 164294394
• PubChem CID: 22747510

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3560892
• LogD (pH = 7.4): 1.3562007
• Log P: 1.3562021
• Molar Refractivity: 40.4115 cm^3
• Polarizability: 10.349174 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.55

Product Information

• Purity: 95%