4,4-difluoropyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 284782
• Molecular Formular: C5H8ClF2NO2
• Molecular Mass: 187.5723264
• Monoisotopic Mass: 187.02116262
• SMILES: C1C(CNC1C(=O)O)(F)F.Cl
• Canonical SMILES: OC(=O)C1NCC(C1)(F)F.Cl
• InChI: InChI=1S/C5H7F2NO2.ClH/c6-5(7)1-3(4(9)10)8-2-5;/h3,8H,1-2H2,(H,9,10);1H
• InChIKey: QGRXWQRKPNNHMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoropyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 4,4-difluoropyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: 4,4-difluoropyrrolidine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD20731149
• PubChem SID: 180670313
• PubChem CID: 56828045

CALCULATED PROPERTIES

• Acid pKa: 2.5296175
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0773642
• LogD (pH = 7.4): -2.7102432
• Log P: -2.0612683
• Molar Refractivity: 27.6741 cm^3
• Polarizability: 11.081772 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.227

Product Information

• Purity: 95%