8-[5-(trifluoromethyl)pyridin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane

• ChemBase ID: 22085
• Molecular Formular: C13H15F3N2O2
• Molecular Mass: 288.2656096
• Monoisotopic Mass: 288.10856239
• SMILES: c1(cnc(cc1)N1CCC2(CC1)OCCO2)C(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCC2(CC1)OCCO2)(F)F
• InChI: InChI=1S/C13H15F3N2O2/c14-13(15,16)10-1-2-11(17-9-10)18-5-3-12(4-6-18)19-7-8-20-12/h1-2,9H,3-8H2
• InChIKey: RGZZGINKRRDSSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[5-(trifluoromethyl)pyridin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane
• IUPAC Traditional name: 8-[5-(trifluoromethyl)pyridin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane
• Synonyms: 8-[5-(Trifluoromethyl)pyridin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane

Database IDs

• MDL Number: MFCD08692463
• PubChem SID: 160985392
• PubChem CID: 26597698

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8075807
• LogD (pH = 7.4): 2.9966254
• Log P: 2.9997137
• Molar Refractivity: 66.5147 cm^3
• Polarizability: 24.63338 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-96°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false