8-(trifluoromethyl)-3-azabicyclo[3.2.1]octan-8-ol hydrochloride

• ChemBase ID: 276318
• Molecular Formular: C8H13ClF3NO
• Molecular Mass: 231.6431296
• Monoisotopic Mass: 231.06377638
• SMILES: C(C1(C2CCC1CNC2)O)(F)(F)F.Cl
• Canonical SMILES: OC1(C2CNCC1CC2)C(F)(F)F.Cl
• InChI: InChI=1S/C8H12F3NO.ClH/c9-8(10,11)7(13)5-1-2-6(7)4-12-3-5;/h5-6,12-13H,1-4H2;1H
• InChIKey: MISUYRMJYQXKJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(trifluoromethyl)-3-azabicyclo[3.2.1]octan-8-ol hydrochloride
• IUPAC Traditional name: 8-(trifluoromethyl)-3-azabicyclo[3.2.1]octan-8-ol hydrochloride
• Synonyms: 8-(trifluoromethyl)-3-azabicyclo[3.2.1]octan-8-ol hydrochloride

Database IDs

• MDL Number: MFCD19382135
• PubChem SID: 164332228
• PubChem CID: 54594130

CALCULATED PROPERTIES

• Acid pKa: 10.996379
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7121882
• LogD (pH = 7.4): -1.9087458
• Log P: 0.18993853
• Molar Refractivity: 40.788 cm^3
• Polarizability: 15.618272 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.878

Product Information

• Purity: 95%