5-(trifluoromethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 282041
• Molecular Formular: C6H8F3NO2
• Molecular Mass: 183.1284296
• Monoisotopic Mass: 183.05071316
• SMILES: C(C1NCC(C(=O)O)C1)(F)(F)F
• Canonical SMILES: OC(=O)C1CNC(C1)C(F)(F)F
• InChI: InChI=1S/C6H8F3NO2/c7-6(8,9)4-1-3(2-10-4)5(11)12/h3-4,10H,1-2H2,(H,11,12)
• InChIKey: BMFNEKKRPLEBFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• Synonyms: 5-(trifluoromethyl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16990699
• PubChem SID: 180667572
• PubChem CID: 50990539

CALCULATED PROPERTIES

• Acid pKa: 2.9198356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7643349
• LogD (pH = 7.4): -2.5730925
• Log P: -1.730074
• Molar Refractivity: 33.4406 cm^3
• Polarizability: 12.827748 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.065

Product Information

• Purity: 95%