2-(trifluoromethyl)-1H-imidazole-5-carbaldehyde

• ChemBase ID: 803085
• Molecular Formular: C5H3F3N2O
• Molecular Mass: 164.0853296
• Monoisotopic Mass: 164.01974739
• SMILES: [nH]1c(ncc1C=O)C(F)(F)F
• Canonical SMILES: O=Cc1cnc([nH]1)C(F)(F)F
• InChI: InChI=1S/C5H3F3N2O/c6-5(7,8)4-9-1-3(2-11)10-4/h1-2H,(H,9,10)
• InChIKey: AYFRYBPCFVPYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 2-(trifluoromethyl)-3H-imidazole-4-carbaldehyde
• Synonyms: 2-(TRIFLUOROMETHYL)-1H-IMIDAZOLE-5-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 6.8951693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7272743
• LogD (pH = 7.4): 0.26323655
• Log P: 0.7426726
• Molar Refractivity: 30.9252 cm^3
• Polarizability: 10.657366 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%