3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 61521
• Molecular Formular: C6H8F3NO2
• Molecular Mass: 183.1284296
• Monoisotopic Mass: 183.05071316
• SMILES: C1CNCC1(C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)C1(CNCC1)C(F)(F)F
• InChI: InChI=1S/C6H8F3NO2/c7-6(8,9)5(4(11)12)1-2-10-3-5/h10H,1-3H2,(H,11,12)
• InChIKey: VEUBBZBEISLEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 916423-57-9
• MDL Number: MFCD09258799
• PubChem SID: 162027262
• PubChem CID: 45026867

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

• Hydrophobicity(logP): -2.215

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%