3,3,3-trifluoro-2-(pyrrolidin-2-ylmethyl)propanoic acid

• ChemBase ID: 97492
• Molecular Formular: C8H12F3NO2
• Molecular Mass: 211.1815896
• Monoisotopic Mass: 211.08201329
• SMILES: N1CCCC1CC(C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)C(C(F)(F)F)CC1CCCN1
• InChI: InChI=1S/C8H12F3NO2/c9-8(10,11)6(7(13)14)4-5-2-1-3-12-5/h5-6,12H,1-4H2,(H,13,14)
• InChIKey: MQCUMEAGVJMGBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-(pyrrolidin-2-ylmethyl)propanoic acid
• IUPAC Traditional name: 3,3,3-trifluoro-2-(pyrrolidin-2-ylmethyl)propanoic acid
• Synonyms: 3,3,3-Trifluoro-2-(pyrrolidin-2-ylmethyl)propanoic acid

Database IDs

• CAS Number: 480438-82-2
• MDL Number: MFCD03427207
• PubChem SID: 162084099
• PubChem CID: 3611368

CALCULATED PROPERTIES

• Acid pKa: 3.7182238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2936002
• LogD (pH = 7.4): -1.2877985
• Log P: -1.2878242
• Molar Refractivity: 42.9506 cm^3
• Polarizability: 16.352886 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant