5-(trifluoromethyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 275448
• Molecular Formular: C6H8F3NO2
• Molecular Mass: 183.1284296
• Monoisotopic Mass: 183.05071316
• SMILES: N1C(C(F)(F)F)CCC1C(=O)O
• Canonical SMILES: OC(=O)C1CCC(N1)C(F)(F)F
• InChI: InChI=1S/C6H8F3NO2/c7-6(8,9)4-2-1-3(10-4)5(11)12/h3-4,10H,1-2H2,(H,11,12)
• InChIKey: SWUGLMJWGYDVDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 5-(trifluoromethyl)pyrrolidine-2-carboxylic acid
• Synonyms: 5-(trifluoromethyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD17480508
• PubChem SID: 164331358
• PubChem CID: 50990536

CALCULATED PROPERTIES

• Acid pKa: 2.49631
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0769869
• LogD (pH = 7.4): -2.40882
• Log P: -0.6066432
• Molar Refractivity: 33.1846 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): -2.22

Product Information

• Purity: 95%