2-[5-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

• ChemBase ID: 282232
• Molecular Formular: C7H10F3NO2
• Molecular Mass: 197.1550096
• Monoisotopic Mass: 197.06636323
• SMILES: C(C1NC(CC(=O)O)CC1)(F)(F)F
• Canonical SMILES: OC(=O)CC1CCC(N1)C(F)(F)F
• InChI: InChI=1S/C7H10F3NO2/c8-7(9,10)5-2-1-4(11-5)3-6(12)13/h4-5,11H,1-3H2,(H,12,13)
• InChIKey: RZXZONFTCIMTPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
• IUPAC Traditional name: [5-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
• Synonyms: 2-[5-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

Database IDs

• MDL Number: MFCD17480509
• PubChem SID: 180667763
• PubChem CID: 50990549

CALCULATED PROPERTIES

• Acid pKa: 3.1859362
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3032637
• LogD (pH = 7.4): -2.1073146
• Log P: -1.2749751
• Molar Refractivity: 37.8089 cm^3
• Polarizability: 14.583809 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.446

Product Information

• Purity: 95%