3-[(2-fluorophenyl)methyl]pyrrolidin-3-ol hydrochloride

• ChemBase ID: 241868
• Molecular Formular: C11H15ClFNO
• Molecular Mass: 231.6943032
• Monoisotopic Mass: 231.08262001
• SMILES: c1(CC2(CCNC2)O)c(F)cccc1.Cl
• Canonical SMILES: Fc1ccccc1CC1(O)CNCC1.Cl
• InChI: InChI=1S/C11H14FNO.ClH/c12-10-4-2-1-3-9(10)7-11(14)5-6-13-8-11;/h1-4,13-14H,5-8H2;1H
• InChIKey: RUSXOOOKHHWUBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)methyl]pyrrolidin-3-ol hydrochloride
• IUPAC Traditional name: 3-[(2-fluorophenyl)methyl]pyrrolidin-3-ol hydrochloride
• Synonyms: 3-[(2-fluorophenyl)methyl]pyrrolidin-3-ol hydrochloride

Database IDs

• MDL Number: MFCD22565944
• PubChem SID: 164297778
• PubChem CID: 71756895

CALCULATED PROPERTIES

• Acid pKa: 14.185633
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0867105
• LogD (pH = 7.4): -1.6290158
• Log P: 1.1448264
• Molar Refractivity: 53.0259 cm^3
• Polarizability: 20.533895 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.303

Product Information

• Purity: 95%