4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzaldehyde

• ChemBase ID: 179008
• Molecular Formular: C9H5F3N2O
• Molecular Mass: 214.1440096
• Monoisotopic Mass: 214.03539745
• SMILES: c1c(ccc(c1)C=O)C1(N=N1)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(cc1)C1(N=N1)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O/c10-9(11,12)8(13-14-8)7-3-1-6(5-15)2-4-7/h1-5H
• InChIKey: MLXUIWNFGIROFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzaldehyde
• IUPAC Traditional name: 4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde
• Synonyms: 4-[3-(Trifluoromethyl)-3H-diazirin-3-yl]benzaldehyde

Database IDs

• CAS Number: 128886-88-4
• PubChem SID: 164234918
• PubChem CID: 11333359

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9761753
• LogD (pH = 7.4): 2.9761753
• Log P: 2.9761753
• Molar Refractivity: 46.3163 cm^3
• Polarizability: 16.375832 Å^3
• Polar Surface Area: 41.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T791285

4-[3-(Trifluoromethyl)-3H-diazirin-3-yl]benzaldehyde is a phenyldiazirine derivative used in the synthesis of photoaffinity ligands.

REFERENCES

• Falchetto, R., et al.: J. Biol. Chem., 266, 2930 (1991)
• Weber, P., et al.: J. Peptide Res., 49, 375 (1991)
• Ploug, M., et a.: Biochemistry, 37, 3612 (1991)
• Sadakane, Y., et al.: Photomed. Photobiol., 25, 35 (1991)