3-phenyl-3-(trifluoromethyl)diaziridine

• ChemBase ID: 176672
• Molecular Formular: C8H7F3N2
• Molecular Mass: 188.1497896
• Monoisotopic Mass: 188.05613289
• SMILES: c1cccc(c1)C1(NN1)C(F)(F)F
• Canonical SMILES: FC(C1(NN1)c1ccccc1)(F)F
• InChI: InChI=1S/C8H7F3N2/c9-8(10,11)7(12-13-7)6-4-2-1-3-5-6/h1-5,12-13H
• InChIKey: IDYOLIBOFIMVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-3-(trifluoromethyl)diaziridine
• IUPAC Traditional name: 3-phenyl-3-(trifluoromethyl)diaziridine
• Synonyms: 3-(Trifluoromethyl)-3-phenyldiaziridine; 3-Phenyl-3-(trifluoromethyl)-diaziridine

Database IDs

• CAS Number: 40618-96-0
• PubChem SID: 164232582
• PubChem CID: 604480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4817913
• LogD (pH = 7.4): 2.4817913
• Log P: 2.4817913
• Molar Refractivity: 62.1621 cm^3
• Polarizability: 15.4567585 Å^3
• Polar Surface Area: 43.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Diethyl Ether; Ethyl Acetate
• Apperance: White Wax

DETAILS

Toronto Research Chemicals - P337470

Intermediate in the synthesis of a diazirine photophore useful in photoaffinity labelling.