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

• ChemBase ID: 238200
• Molecular Formular: C8H13F2NO2
• Molecular Mass: 193.1911264
• Monoisotopic Mass: 193.0914351
• SMILES: N1(C(C(=O)O)CCCC1)CC(F)F
• Canonical SMILES: FC(CN1CCCCC1C(=O)O)F
• InChI: InChI=1S/C8H13F2NO2/c9-7(10)5-11-4-2-1-3-6(11)8(12)13/h6-7H,1-5H2,(H,12,13)
• InChIKey: OYCWPUKRCHFAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12807661
• PubChem SID: 164294110
• PubChem CID: 60922290

CALCULATED PROPERTIES

• Acid pKa: 3.1159127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27084517
• LogD (pH = 7.4): -1.7892115
• Log P: 0.027693454
• Molar Refractivity: 42.5204 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): -0.403

Product Information

• Purity: 95%