(2S)-4,4-difluoropyrrolidine-2-carboxylic acid; trifluoroacetic acid

• ChemBase ID: 70848
• Molecular Formular: C7H8F5NO4
• Molecular Mass: 265.134736
• Monoisotopic Mass: 265.03734884
• SMILES: N1[C@@H](CC(C1)(F)F)C(=O)O.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)[C@H]1NCC(C1)(F)F
• InChI: InChI=1S/C5H7F2NO2.C2HF3O2/c6-5(7)1-3(4(9)10)8-2-5;3-2(4,5)1(6)7/h3,8H,1-2H2,(H,9,10);(H,6,7)/t3-;/m0./s1
• InChIKey: MNSASDZHAJGODJ-DFWYDOINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4,4-difluoropyrrolidine-2-carboxylic acid; trifluoroacetic acid
• IUPAC Traditional name: (2S)-4,4-difluoropyrrolidine-2-carboxylic acid; trifluoroacetic acid
• Synonyms: (S)-4,4-Difluoropyrrolidine-2-carboxylic acid 2,2,2-trifluoroacetic acid; (S)-4,4-Difluoropyrrolidine-2-carboxylic acid 2,2,2-trifluoroacetate

Database IDs

• CAS Number: 1373255-09-4
• MDL Number: MFCD22194317
• PubChem SID: 162103507
• PubChem CID: 56965779

CALCULATED PROPERTIES

• Acid pKa: 2.5296175
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0773642
• LogD (pH = 7.4): -2.7102432
• Log P: -2.0612683
• Molar Refractivity: 27.6741 cm^3
• Polarizability: 11.081772 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%