1-(4-fluorophenyl)-2-(pyrrolidin-2-yl)ethan-1-one hydrochloride

• ChemBase ID: 241299
• Molecular Formular: C12H15ClFNO
• Molecular Mass: 243.7050032
• Monoisotopic Mass: 243.08262001
• SMILES: C(=O)(CC1NCCC1)c1ccc(cc1)F.Cl
• Canonical SMILES: Fc1ccc(cc1)C(=O)CC1CCCN1.Cl
• InChI: InChI=1S/C12H14FNO.ClH/c13-10-5-3-9(4-6-10)12(15)8-11-2-1-7-14-11;/h3-6,11,14H,1-2,7-8H2;1H
• InChIKey: XVFFLWZYOLYWEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-(pyrrolidin-2-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-(pyrrolidin-2-yl)ethanone hydrochloride
• Synonyms: 1-(4-fluorophenyl)-2-(pyrrolidin-2-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD22421847
• PubChem SID: 164297209
• PubChem CID: 71756753

CALCULATED PROPERTIES

• Acid pKa: 16.06167
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3492752
• LogD (pH = 7.4): -0.95972985
• Log P: 1.884623
• Molar Refractivity: 56.7221 cm^3
• Polarizability: 21.881538 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 2.129

Product Information

• Purity: 95%