(2R)-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 237524
• Molecular Formular: C6H8F3NO2
• Molecular Mass: 183.1284296
• Monoisotopic Mass: 183.05071316
• SMILES: OC(=O)[C@]1(CCCN1)C(F)(F)F
• Canonical SMILES: OC(=O)[C@]1(CCCN1)C(F)(F)F
• InChI: InChI=1S/C6H8F3NO2/c7-6(8,9)5(4(11)12)2-1-3-10-5/h10H,1-3H2,(H,11,12)/t5-/m1/s1
• InChIKey: JOMHNFHOGGKSIM-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18427880
• PubChem SID: 164293434
• PubChem CID: 71422311

CALCULATED PROPERTIES

• Acid pKa: 2.3147576
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2261857
• LogD (pH = 7.4): -2.4444447
• Log P: -0.78728694
• Molar Refractivity: 33.4791 cm^3
• Polarizability: 12.827972 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.058

Product Information

• Purity: 95%