3-(4-fluorophenyl)pyrrolidin-3-ol hydrochloride

• ChemBase ID: 243858
• Molecular Formular: C10H13ClFNO
• Molecular Mass: 217.6677232
• Monoisotopic Mass: 217.06696994
• SMILES: C1(c2ccc(cc2)F)(CCNC1)O.Cl
• Canonical SMILES: Fc1ccc(cc1)C1(O)CNCC1.Cl
• InChI: InChI=1S/C10H12FNO.ClH/c11-9-3-1-8(2-4-9)10(13)5-6-12-7-10;/h1-4,12-13H,5-7H2;1H
• InChIKey: DDZRRPMJKMSBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)pyrrolidin-3-ol hydrochloride
• IUPAC Traditional name: 3-(4-fluorophenyl)pyrrolidin-3-ol hydrochloride
• Synonyms: 3-(4-fluorophenyl)pyrrolidin-3-ol hydrochloride

Database IDs

• MDL Number: MFCD01687444
• PubChem SID: 164299768
• PubChem CID: 200556

CALCULATED PROPERTIES

• Acid pKa: 13.652741
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3696263
• LogD (pH = 7.4): -1.7816889
• Log P: 0.8561652
• Molar Refractivity: 48.2709 cm^3
• Polarizability: 18.767141 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.005

Product Information

• Purity: 95%