3-(4-fluorobenzoyl)piperidine hydrochloride

• ChemBase ID: 277664
• Molecular Formular: C12H15ClFNO
• Molecular Mass: 243.7050032
• Monoisotopic Mass: 243.08262001
• SMILES: C(=O)(c1ccc(cc1)F)C1CNCCC1.Cl
• Canonical SMILES: Fc1ccc(cc1)C(=O)C1CCCNC1.Cl
• InChI: InChI=1S/C12H14FNO.ClH/c13-11-5-3-9(4-6-11)12(15)10-2-1-7-14-8-10;/h3-6,10,14H,1-2,7-8H2;1H
• InChIKey: ZJPKSFYBPAPDKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorobenzoyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(4-fluorobenzoyl)piperidine hydrochloride
• Synonyms: 3-[(4-fluorophenyl)carbonyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD11846283
• PubChem SID: 164333574
• PubChem CID: 19771989

CALCULATED PROPERTIES

• Acid pKa: 16.592978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2306105
• LogD (pH = 7.4): -0.08983458
• Log P: 1.9330807
• Molar Refractivity: 56.9548 cm^3
• Polarizability: 21.881363 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.069

Product Information

• Purity: 95%