3-(trifluoromethyl)pyrrolidine-3-carboxylic acid hydrochloride

• ChemBase ID: 266646
• Molecular Formular: C6H9ClF3NO2
• Molecular Mass: 219.5893696
• Monoisotopic Mass: 219.02739087
• SMILES: C1(C(F)(F)F)(C(=O)O)CNCC1.Cl
• Canonical SMILES: OC(=O)C1(CNCC1)C(F)(F)F.Cl
• InChI: InChI=1S/C6H8F3NO2.ClH/c7-6(8,9)5(4(11)12)1-2-10-3-5;/h10H,1-3H2,(H,11,12);1H
• InChIKey: VVFTWUPZMBRHLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11848046
• PubChem SID: 164322556
• PubChem CID: 47002768

CALCULATED PROPERTIES

• Acid pKa: 2.7431777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.960099
• LogD (pH = 7.4): -1.9600245
• Log P: -1.959683
• Molar Refractivity: 33.7538 cm^3
• Polarizability: 12.827633 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -2.215

Product Information

• Purity: 95%