3-[(4-fluorophenyl)methyl]pyrrolidin-3-ol

• ChemBase ID: 241926
• Molecular Formular: C11H14FNO
• Molecular Mass: 195.2333632
• Monoisotopic Mass: 195.10594229
• SMILES: C1(Cc2ccc(F)cc2)(CCNC1)O
• Canonical SMILES: Fc1ccc(cc1)CC1(O)CNCC1
• InChI: InChI=1S/C11H14FNO/c12-10-3-1-9(2-4-10)7-11(14)5-6-13-8-11/h1-4,13-14H,5-8H2
• InChIKey: BJXMLTQXVRUPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methyl]pyrrolidin-3-ol
• IUPAC Traditional name: 3-[(4-fluorophenyl)methyl]pyrrolidin-3-ol
• Synonyms: 3-[(4-fluorophenyl)methyl]pyrrolidin-3-ol

Database IDs

• MDL Number: MFCD18368661
• PubChem SID: 164297836
• PubChem CID: 59393910

CALCULATED PROPERTIES

• Acid pKa: 14.269279
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.088428
• LogD (pH = 7.4): -1.679169
• Log P: 1.1448264
• Molar Refractivity: 53.0259 cm^3
• Polarizability: 20.532187 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 1.303

Product Information

• Purity: 95%