1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 237244
• Molecular Formular: C6H5F3N2O
• Molecular Mass: 178.1119096
• Monoisotopic Mass: 178.03539745
• SMILES: n1(ncc(c1)C=O)CC(F)(F)F
• Canonical SMILES: O=Cc1cnn(c1)CC(F)(F)F
• InChI: InChI=1S/C6H5F3N2O/c7-6(8,9)4-11-2-5(3-12)1-10-11/h1-3H,4H2
• InChIKey: VQPTUBCFXLQPOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde
• Synonyms: 1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD08696335
• PubChem SID: 164293154
• PubChem CID: 19619552

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0686873
• LogD (pH = 7.4): 1.0687042
• Log P: 1.0687045
• Molar Refractivity: 46.9955 cm^3
• Polarizability: 12.334545 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 0.29

Product Information

• Purity: 95%