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

• ChemBase ID: 282128
• Molecular Formular: C8H12F3NO
• Molecular Mass: 195.1821896
• Monoisotopic Mass: 195.08709867
• SMILES: C1(C(F)(F)F)(CC2NC(C1)CC2)O
• Canonical SMILES: FC(C1(O)CC2CCC(C1)N2)(F)F
• InChI: InChI=1S/C8H12F3NO/c9-8(10,11)7(13)3-5-1-2-6(4-7)12-5/h5-6,12-13H,1-4H2
• InChIKey: RZACNMVDSIXILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18265214
• PubChem SID: 180667659
• PubChem CID: 50990616

CALCULATED PROPERTIES

• Acid pKa: 11.377847
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7076182
• LogD (pH = 7.4): -2.428497
• Log P: 0.07822784
• Molar Refractivity: 40.6388 cm^3
• Polarizability: 15.618266 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.145

Product Information

• Purity: 95%