1-[(3-fluorophenyl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 279697
• Molecular Formular: C13H16FNO2
• Molecular Mass: 237.2700432
• Monoisotopic Mass: 237.11650698
• SMILES: C(=O)(C1CCN(Cc2cc(F)ccc2)CC1)O
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C13H16FNO2/c14-12-3-1-2-10(8-12)9-15-6-4-11(5-7-15)13(16)17/h1-3,8,11H,4-7,9H2,(H,16,17)
• InChIKey: LEPXIYAGAGJNQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
• Synonyms: 1-(3-fluorobenzyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 783298-62-4
• MDL Number: MFCD05169714
• PubChem SID: 164335607
• PubChem CID: 2783018

CALCULATED PROPERTIES

• Acid pKa: 3.7599547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.60108995
• LogD (pH = 7.4): -0.6193164
• Log P: -0.5973586
• Molar Refractivity: 63.199 cm^3
• Polarizability: 24.204704 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.475

Product Information

• Purity: 95%