4,4-difluoropiperidine-3-carboxylic acid

• ChemBase ID: 277787
• Molecular Formular: C6H9F2NO2
• Molecular Mass: 165.1379664
• Monoisotopic Mass: 165.06013497
• SMILES: C1(C(C(=O)O)CNCC1)(F)F
• Canonical SMILES: OC(=O)C1CNCCC1(F)F
• InChI: InChI=1S/C6H9F2NO2/c7-6(8)1-2-9-3-4(6)5(10)11/h4,9H,1-3H2,(H,10,11)
• InChIKey: KTLZLSOELJHEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoropiperidine-3-carboxylic acid
• IUPAC Traditional name: 4,4-difluoropiperidine-3-carboxylic acid
• Synonyms: 4,4-difluoropiperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD18909832
• PubChem SID: 164333697
• PubChem CID: 54594753

CALCULATED PROPERTIES

• Acid pKa: 3.1986718
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1991339
• LogD (pH = 7.4): -2.2020187
• Log P: -2.1980355
• Molar Refractivity: 32.6851 cm^3
• Polarizability: 12.850897 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.913

Product Information

• Purity: 95%