8-(2,2,2-trifluoroethyl)-1,4-dioxa-8-azaspiro[4.5]decane

• ChemBase ID: 248403
• Molecular Formular: C9H14F3NO2
• Molecular Mass: 225.2081696
• Monoisotopic Mass: 225.09766335
• SMILES: C12(CCN(CC(F)(F)F)CC1)OCCO2
• Canonical SMILES: FC(CN1CCC2(CC1)OCCO2)(F)F
• InChI: InChI=1S/C9H14F3NO2/c10-9(11,12)7-13-3-1-8(2-4-13)14-5-6-15-8/h1-7H2
• InChIKey: HNIHCKHQRCLHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,2,2-trifluoroethyl)-1,4-dioxa-8-azaspiro[4.5]decane
• IUPAC Traditional name: 8-(2,2,2-trifluoroethyl)-1,4-dioxa-8-azaspiro[4.5]decane
• Synonyms: 8-(2,2,2-trifluoroethyl)-1,4-dioxa-8-azaspiro[4.5]decane

Database IDs

• PubChem SID: 164304313
• PubChem CID: 67007162

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.8090403
• Log P: 1.809056
• Molar Refractivity: 47.336 cm^3
• Polarizability: 18.258516 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8078028

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.713

Product Information

• Purity: 95%