4-(3-fluorobenzoyl)piperidine

• ChemBase ID: 100112
• Molecular Formular: C12H14FNO
• Molecular Mass: 207.2440632
• Monoisotopic Mass: 207.10594229
• SMILES: N1CCC(CC1)C(=O)c1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)C(=O)C1CCNCC1
• InChI: InChI=1S/C12H14FNO/c13-11-3-1-2-10(8-11)12(15)9-4-6-14-7-5-9/h1-3,8-9,14H,4-7H2
• InChIKey: LLHFDMUWLLHBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorobenzoyl)piperidine
• IUPAC Traditional name: 4-(3-fluorobenzoyl)piperidine
• Synonyms: 4-(3-Fluorobenzoyl)piperidine

Database IDs

• CAS Number: 639468-63-6
• MDL Number: MFCD07368390
• PubChem SID: 162086338
• PubChem CID: 11252759

CALCULATED PROPERTIES

• Acid pKa: 16.357529
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4448847
• LogD (pH = 7.4): -0.79010445
• Log P: 1.7771732
• Molar Refractivity: 57.1088 cm^3
• Polarizability: 21.882122 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%