3-(3-methoxy-4-{2-methoxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl}phenyl)-3-(trifluoromethyl)-3H-diazirine

• ChemBase ID: 162428
• Molecular Formular: C18H12F6N4O2
• Molecular Mass: 430.3038992
• Monoisotopic Mass: 430.08644496
• SMILES: c1cc(c(cc1C1(N=N1)C(F)(F)F)OC)c1c(cc(cc1)C1(N=N1)C(F)(F)F)OC
• Canonical SMILES: COc1cc(ccc1c1ccc(cc1OC)C1(N=N1)C(F)(F)F)C1(N=N1)C(F)(F)F
• InChI: InChI=1S/C18H12F6N4O2/c1-29-13-7-9(15(25-26-15)17(19,20)21)3-5-11(13)12-6-4-10(8-14(12)30-2)16(27-28-16)18(22,23)24/h3-8H,1-2H3
• InChIKey: NMHKMPAFECWPKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxy-4-{2-methoxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl}phenyl)-3-(trifluoromethyl)-3H-diazirine
• IUPAC Traditional name: 3-(3-methoxy-4-{2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl}phenyl)-3-(trifluoromethyl)diazirine
• Synonyms: 1,6-Bis[3-(trifluoromethyl)-3H-diazirin-3-yl]-3,8-dimethoxydibenzeneDiscontinued

Database IDs

• CAS Number: 1189941-02-3
• PubChem SID: 162256563
• PubChem CID: 29974409

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.885983
• LogD (pH = 7.4): 5.885983
• Log P: 5.885983
• Molar Refractivity: 91.4692 cm^3
• Polarizability: 34.41877 Å^3
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 58-64°C

DETAILS

Toronto Research Chemicals - B585465

A photoaffinity reagent.