3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol hydrochloride

• ChemBase ID: 278989
• Molecular Formular: C14H19ClFNO
• Molecular Mass: 271.7581632
• Monoisotopic Mass: 271.11392013
• SMILES: C1(CC2NC(C1)CC2)(Cc1ccc(F)cc1)O.Cl
• Canonical SMILES: OC1(CC2CCC(C1)N2)Cc1ccc(cc1)F.Cl
• InChI: InChI=1S/C14H18FNO.ClH/c15-11-3-1-10(2-4-11)7-14(17)8-12-5-6-13(9-14)16-12;/h1-4,12-13,16-17H,5-9H2;1H
• InChIKey: NYASVUBHIKLYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol hydrochloride
• IUPAC Traditional name: 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol hydrochloride
• Synonyms: 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol hydrochloride

Database IDs

• MDL Number: MFCD20233570
• PubChem SID: 164334899
• PubChem CID: 54595080

CALCULATED PROPERTIES

• Acid pKa: 14.569241
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5072196
• LogD (pH = 7.4): -1.2421623
• Log P: 1.7301177
• Molar Refractivity: 64.7727 cm^3
• Polarizability: 25.322672 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.392

Product Information

• Purity: 95%