1-(2,2-difluoroethyl)piperidine-3-carboxylic acid

• ChemBase ID: 283648
• Molecular Formular: C8H13F2NO2
• Molecular Mass: 193.1911264
• Monoisotopic Mass: 193.0914351
• SMILES: C1(C(=O)O)CN(CC(F)F)CCC1
• Canonical SMILES: FC(CN1CCCC(C1)C(=O)O)F
• InChI: InChI=1S/C8H13F2NO2/c9-7(10)5-11-3-1-2-6(4-11)8(12)13/h6-7H,1-5H2,(H,12,13)
• InChIKey: YRZSUTLPFPVMOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-difluoroethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2,2-difluoroethyl)piperidine-3-carboxylic acid
• Synonyms: 1-(2,2-difluoroethyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08696505
• PubChem SID: 180669179
• PubChem CID: 19622795

CALCULATED PROPERTIES

• Acid pKa: 3.5403306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3255647
• LogD (pH = 7.4): -2.1207085
• Log P: -1.3068756
• Molar Refractivity: 42.7764 cm^3
• Polarizability: 16.425398 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.21

Product Information

• Purity: 95%