2-[4-hydroxy-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

• ChemBase ID: 280847
• Molecular Formular: C7H10F3NO3
• Molecular Mass: 213.1544096
• Monoisotopic Mass: 213.06127785
• SMILES: C1(C(F)(F)F)(CC(NC1)CC(=O)O)O
• Canonical SMILES: OC(=O)CC1NCC(C1)(O)C(F)(F)F
• InChI: InChI=1S/C7H10F3NO3/c8-7(9,10)6(14)2-4(11-3-6)1-5(12)13/h4,11,14H,1-3H2,(H,12,13)
• InChIKey: YQBFZPFORBBTIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-hydroxy-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
• IUPAC Traditional name: [4-hydroxy-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
• Synonyms: [4-hydroxy-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

Database IDs

• MDL Number: MFCD09971704
• PubChem SID: 180666378
• PubChem CID: 43810879

CALCULATED PROPERTIES

• Acid pKa: 3.132714
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7541282
• LogD (pH = 7.4): -2.7585535
• Log P: -2.7532384
• Molar Refractivity: 39.3462 cm^3
• Polarizability: 15.333458 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.398

Product Information

• Purity: 95%