3-(4-methylphenyl)-3-(trifluoromethyl)-3H-diazirine

• ChemBase ID: 174224
• Molecular Formular: C9H7F3N2
• Molecular Mass: 200.1604896
• Monoisotopic Mass: 200.05613289
• SMILES: c1c(ccc(c1)C)C1(N=N1)C(F)(F)F
• Canonical SMILES: FC(C1(N=N1)c1ccc(cc1)C)(F)F
• InChI: InChI=1S/C9H7F3N2/c1-6-2-4-7(5-3-6)8(13-14-8)9(10,11)12/h2-5H,1H3
• InChIKey: MZEBDXPEMDZNHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-3-(trifluoromethyl)-3H-diazirine
• IUPAC Traditional name: 3-(4-methylphenyl)-3-(trifluoromethyl)diazirine
• Synonyms: 3-(4-Methylphenyl)-3-(trifluoromethyl)-3H-diazirine; 3-(4-Methylphenyl)-3-(trifluoromethyl)diazirine

Database IDs

• CAS Number: 87736-85-4
• PubChem SID: 164230134
• PubChem CID: 137345

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7770944
• LogD (pH = 7.4): 3.7770944
• Log P: 3.7770944
• Molar Refractivity: 44.7735 cm^3
• Polarizability: 16.120064 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Ethyl Acetate
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - M326005

3-(4-Methylphenyl)-3-(trifluoromethyl)diazirine is used in photoaffinity probes.

REFERENCES

• Platz, M., et al.: Bioconjugate Chem., 2, 337 (1991)