3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 244045
• Molecular Formular: C14H17F2NO
• Molecular Mass: 253.2876864
• Monoisotopic Mass: 253.12782061
• SMILES: C1(Cc2c(cc(cc2)F)F)(CC2NC(C1)CC2)O
• Canonical SMILES: Fc1ccc(c(c1)F)CC1(O)CC2CCC(C1)N2
• InChI: InChI=1S/C14H17F2NO/c15-10-2-1-9(13(16)5-10)6-14(18)7-11-3-4-12(8-14)17-11/h1-2,5,11-12,17-18H,3-4,6-8H2
• InChIKey: MPYYOEGUQPJLFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: 3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: 3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

Database IDs

• MDL Number: MFCD18592189
• PubChem SID: 164299955
• PubChem CID: 63585892

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.0994598
• Log P: 1.8728197
• Molar Refractivity: 64.9891 cm^3
• Polarizability: 25.035082 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.488986
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3645176

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.535

Product Information

• Purity: 95%