{4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl}methanamine hydrochloride

• ChemBase ID: 179009
• Molecular Formular: C9H9ClF3N3
• Molecular Mass: 251.6360696
• Monoisotopic Mass: 251.04370964
• SMILES: c1c(ccc(c1)CN)C1(N=N1)C(F)(F)F.Cl
• Canonical SMILES: NCc1ccc(cc1)C1(N=N1)C(F)(F)F.Cl
• InChI: InChI=1S/C9H8F3N3.ClH/c10-9(11,12)8(14-15-8)7-3-1-6(5-13)2-4-7;/h1-4H,5,13H2;1H
• InChIKey: DNTDGTWJZOMTAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl}methanamine hydrochloride
• IUPAC Traditional name: {4-[3-(trifluoromethyl)diazirin-3-yl]phenyl}methanamine hydrochloride
• Synonyms: 4-[3-(Trifluoromethyl)-3H-diazirin-3-yl]benzenemethanamine Hydrochloride

Database IDs

• CAS Number: 1258874-29-1
• PubChem SID: 164234919
• PubChem CID: 66870186

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.59631354
• LogD (pH = 7.4): 0.3596352
• Log P: 2.3894413
• Molar Refractivity: 48.2057 cm^3
• Polarizability: 17.701832 Å^3
• Polar Surface Area: 50.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T791290

4-[3-(Trifluoromethyl)-3H-diazirin-3-yl]benzenemethanamine 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)