6-(trifluoromethyl)-2-azaspiro[3.3]heptan-6-ol hydrochloride

• ChemBase ID: 237070
• Molecular Formular: C7H11ClF3NO
• Molecular Mass: 217.6165496
• Monoisotopic Mass: 217.04812632
• SMILES: C1(C(F)(F)F)(CC2(C1)CNC2)O.Cl
• Canonical SMILES: OC1(CC2(C1)CNC2)C(F)(F)F.Cl
• InChI: InChI=1S/C7H10F3NO.ClH/c8-7(9,10)6(12)1-5(2-6)3-11-4-5;/h11-12H,1-4H2;1H
• InChIKey: BWQKNPAVNJHNLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-2-azaspiro[3.3]heptan-6-ol hydrochloride
• IUPAC Traditional name: 6-(trifluoromethyl)-2-azaspiro[3.3]heptan-6-ol hydrochloride
• Synonyms: 6-(trifluoromethyl)-2-azaspiro[3.3]heptan-6-ol hydrochloride

Database IDs

• MDL Number: MFCD22369882
• PubChem SID: 164292980
• PubChem CID: 71755852

CALCULATED PROPERTIES

• Acid pKa: 11.274976
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.080534
• LogD (pH = 7.4): -2.4048383
• Log P: -0.10113354
• Molar Refractivity: 36.1571 cm^3
• Polarizability: 13.840285 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): -0.704

Product Information

• Purity: 95%