5-(trifluoromethyl)-2-{[5-(trifluoromethyl)pyridin-2-yl]disulfanyl}pyridine

• ChemBase ID: 96562
• Molecular Formular: C12H6F6N2S2
• Molecular Mass: 356.3098592
• Monoisotopic Mass: 355.98765952
• SMILES: n1c(ccc(c1)C(F)(F)F)SSc1ncc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)SSc1ccc(cn1)C(F)(F)F)(F)F
• InChI: InChI=1S/C12H6F6N2S2/c13-11(14,15)7-1-3-9(19-5-7)21-22-10-4-2-8(6-20-10)12(16,17)18/h1-6H
• InChIKey: FKUBQFNUFKOTJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-2-{[5-(trifluoromethyl)pyridin-2-yl]disulfanyl}pyridine
• IUPAC Traditional name: 5-(trifluoromethyl)-2-{[5-(trifluoromethyl)pyridin-2-yl]disulfanyl}pyridine
• Synonyms: di[5-(trifluoromethyl)-2-pyridyl] disulphide

Database IDs

• MDL Number: MFCD00816775
• PubChem SID: 162083211
• PubChem CID: 2781718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0829644
• LogD (pH = 7.4): 5.0830116
• Log P: 5.083012
• Molar Refractivity: 70.7208 cm^3
• Polarizability: 26.81699 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false