3-(3-methoxyphenyl)-3-(trifluoromethyl)diaziridine

• ChemBase ID: 173138
• Molecular Formular: C9H9F3N2O
• Molecular Mass: 218.1757696
• Monoisotopic Mass: 218.06669758
• SMILES: c1ccc(cc1C1(NN1)C(F)(F)F)OC
• Canonical SMILES: COc1cccc(c1)C1(NN1)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O/c1-15-7-4-2-3-6(5-7)8(13-14-8)9(10,11)12/h2-5,13-14H,1H3
• InChIKey: PUYZOKJLNFUGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-3-(trifluoromethyl)diaziridine
• IUPAC Traditional name: 3-(3-methoxyphenyl)-3-(trifluoromethyl)diaziridine
• Synonyms: 3-(3-Methoxyphenyl)-3-(trifluoromethyl)diaziridine; 3-(3-Methoxyphenyl)-3-(trifluoromethyl)-diaziridine

Database IDs

• CAS Number: 154187-45-8
• PubChem SID: 164229048
• PubChem CID: 10465955

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.32412
• LogD (pH = 7.4): 2.32412
• Log P: 2.32412
• Molar Refractivity: 68.6253 cm^3
• Polarizability: 18.021006 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Light Yellow Oil

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer

DETAILS

Toronto Research Chemicals - M266345

A photoaffinity reagent.

REFERENCES

• Hatanaka, Y. et al: Bioorg. Med. Chem., 2, 1367 (1994)
• Hatanaka, Y. et al: J. Org. Chem., 59, 383 (1994)
• Hatanaka, Y. et al: Bioorg. Med. Chem. 2, 1367 (1994)