1-(4-cyano-2-fluorophenyl)piperidine-3-carboxylic acid

• ChemBase ID: 22585
• Molecular Formular: C13H13FN2O2
• Molecular Mass: 248.2529232
• Monoisotopic Mass: 248.09610589
• SMILES: N1(CC(CCC1)C(=O)O)c1c(cc(cc1)C#N)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C13H13FN2O2/c14-11-6-9(7-15)3-4-12(11)16-5-1-2-10(8-16)13(17)18/h3-4,6,10H,1-2,5,8H2,(H,17,18)
• InChIKey: LWDBBCSJQOJONX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyano-2-fluorophenyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-cyano-2-fluorophenyl)piperidine-3-carboxylic acid
• Synonyms: 1-(4-Cyano-2-fluorophenyl)piperidine-3-carboxylic acid; 1-[(4-Cyano-2-fluoro)phenyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09750918
• PubChem SID: 160985892
• PubChem CID: 43656950

CALCULATED PROPERTIES

• Acid pKa: 3.728986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5382974
• LogD (pH = 7.4): -0.9844591
• Log P: 2.3091059
• Molar Refractivity: 64.6525 cm^3
• Polarizability: 23.86538 Å^3
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false