2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carbaldehyde

• ChemBase ID: 803444
• Molecular Formular: C11H7F3N2O
• Molecular Mass: 240.1812896
• Monoisotopic Mass: 240.05104751
• SMILES: [nH]1c(ncc1C=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=Cc1cnc([nH]1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O/c12-11(13,14)8-3-1-7(2-4-8)10-15-5-9(6-17)16-10/h1-6H,(H,15,16)
• InChIKey: CCTLLAYXGKNJES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 9.193349
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3257976
• LogD (pH = 7.4): 2.3829393
• Log P: 2.389898
• Molar Refractivity: 66.5496 cm^3
• Polarizability: 20.439081 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%