9-(trifluoromethyl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-ol

• ChemBase ID: 284939
• Molecular Formular: C8H12F3NO2
• Molecular Mass: 211.1815896
• Monoisotopic Mass: 211.08201329
• SMILES: C1(C(F)(F)F)(C2CNCC1COC2)O
• Canonical SMILES: OC1(C2CNCC1COC2)C(F)(F)F
• InChI: InChI=1S/C8H12F3NO2/c9-8(10,11)7(13)5-1-12-2-6(7)4-14-3-5/h5-6,12-13H,1-4H2
• InChIKey: LDSGSTMOMUNVJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(trifluoromethyl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-ol
• IUPAC Traditional name: 9-(trifluoromethyl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-ol
• Synonyms: 9-(trifluoromethyl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-ol

Database IDs

• MDL Number: MFCD21602480
• PubChem SID: 180670470
• PubChem CID: 73994653

CALCULATED PROPERTIES

• Acid pKa: 10.84213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4197707
• LogD (pH = 7.4): -2.4501293
• Log P: -0.47563225
• Molar Refractivity: 42.2159 cm^3
• Polarizability: 16.415203 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.102

Product Information

• Purity: 95%