5-(4-fluorophenyl)piperidine-3-carboxylic acid

• ChemBase ID: 238994
• Molecular Formular: C12H14FNO2
• Molecular Mass: 223.2434632
• Monoisotopic Mass: 223.10085691
• SMILES: C1(C(=O)O)CC(c2ccc(cc2)F)CNC1
• Canonical SMILES: OC(=O)C1CNCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C12H14FNO2/c13-11-3-1-8(2-4-11)9-5-10(12(15)16)7-14-6-9/h1-4,9-10,14H,5-7H2,(H,15,16)
• InChIKey: JLTMRFHFZQLOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 5-(4-fluorophenyl)piperidine-3-carboxylic acid
• Synonyms: 5-(4-fluorophenyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD22392027
• PubChem SID: 164294904
• PubChem CID: 71756295

CALCULATED PROPERTIES

• Acid pKa: 3.3652802
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.796395
• LogD (pH = 7.4): -0.79487115
• Log P: -0.7942658
• Molar Refractivity: 57.7043 cm^3
• Polarizability: 22.37435 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.498

Product Information

• Purity: 95%