1-(2,2,2-trifluoroethyl)-1H-imidazole-2-carbaldehyde

• ChemBase ID: 269440
• Molecular Formular: C6H5F3N2O
• Molecular Mass: 178.1119096
• Monoisotopic Mass: 178.03539745
• SMILES: n1(c(ncc1)C=O)CC(F)(F)F
• Canonical SMILES: O=Cc1nccn1CC(F)(F)F
• InChI: InChI=1S/C6H5F3N2O/c7-6(8,9)4-11-2-1-10-5(11)3-12/h1-3H,4H2
• InChIKey: HDUFCQPRNLFRPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09908506
• PubChem SID: 164325350
• PubChem CID: 22938841

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3939496
• LogD (pH = 7.4): 1.4120514
• Log P: 1.4122881
• Molar Refractivity: 35.4076 cm^3
• Polarizability: 12.342726 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.181

Product Information

• Purity: 95%