8-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1-thia-4,8-diazaspiro[4.5]decane hydrochloride

• ChemBase ID: 51884
• Molecular Formular: C13H16Cl2F3N3S
• Molecular Mass: 374.2524496
• Monoisotopic Mass: 373.03940855
• SMILES: c1(ncc(C(F)(F)F)cc1Cl)N1CCC2(CC1)NCCS2.Cl
• Canonical SMILES: Clc1cc(cnc1N1CCC2(CC1)NCCS2)C(F)(F)F.Cl
• InChI: InChI=1S/C13H15ClF3N3S.ClH/c14-10-7-9(13(15,16)17)8-18-11(10)20-4-1-12(2-5-20)19-3-6-21-12;/h7-8,19H,1-6H2;1H
• InChIKey: NCYPVINGEYBBLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1-thia-4,8-diazaspiro[4.5]decane hydrochloride
• IUPAC Traditional name: 8-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1-thia-4,8-diazaspiro[4.5]decane hydrochloride
• Synonyms: 8-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-1-thia-4,8-diazaspiro[4.5]decane hydrochloride

Database IDs

• MDL Number: MFCD16890142
• PubChem SID: 162056647
• PubChem CID: 49757475

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9113269
• LogD (pH = 7.4): 2.5354602
• Log P: 3.814341
• Molar Refractivity: 79.2304 cm^3
• Polarizability: 29.66822 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 176 °C; 175-176°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%