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

• ChemBase ID: 802308
• Molecular Formular: C5H3F3N2O
• Molecular Mass: 164.0853296
• Monoisotopic Mass: 164.01974739
• SMILES: [nH]1c(nc(c1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1[nH]cc(n1)C(F)(F)F
• InChI: InChI=1S/C5H3F3N2O/c6-5(7,8)3-1-9-4(2-11)10-3/h1-2H,(H,9,10)
• InChIKey: FYKPCRCNMFOTHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 102808-02-6

CALCULATED PROPERTIES

• Acid pKa: 7.280665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.023572
• LogD (pH = 7.4): 0.731489
• Log P: 1.0313654
• Molar Refractivity: 30.912 cm^3
• Polarizability: 10.657688 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%