6-(4-fluorophenyl)-3-azabicyclo[3.1.1]heptan-6-ol

• ChemBase ID: 281952
• Molecular Formular: C12H14FNO
• Molecular Mass: 207.2440632
• Monoisotopic Mass: 207.10594229
• SMILES: C1(C2CC1CNC2)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)C2CNCC1C2
• InChI: InChI=1S/C12H14FNO/c13-11-3-1-8(2-4-11)12(15)9-5-10(12)7-14-6-9/h1-4,9-10,14-15H,5-7H2
• InChIKey: CCLPSVVZMVQUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-fluorophenyl)-3-azabicyclo[3.1.1]heptan-6-ol
• IUPAC Traditional name: 6-(4-fluorophenyl)-3-azabicyclo[3.1.1]heptan-6-ol
• Synonyms: 6-(4-fluorophenyl)-3-azabicyclo[3.1.1]heptan-6-ol

Database IDs

• MDL Number: MFCD19442700
• PubChem SID: 180667483
• PubChem CID: 47003612

CALCULATED PROPERTIES

• Acid pKa: 13.678388
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.167379
• LogD (pH = 7.4): -0.9103741
• Log P: 0.96647745
• Molar Refractivity: 55.5659 cm^3
• Polarizability: 21.718628 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.537

Product Information

• Purity: 95%