4,4-bis(trifluoromethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 282081
• Molecular Formular: C7H7F6NO2
• Molecular Mass: 251.1263992
• Monoisotopic Mass: 251.03809779
• SMILES: C1(C(C(=O)O)CNC1)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)C1CNCC1(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H7F6NO2/c8-6(9,10)5(7(11,12)13)2-14-1-3(5)4(15)16/h3,14H,1-2H2,(H,15,16)
• InChIKey: WAAHWFYPPMANQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-bis(trifluoromethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 4,4-bis(trifluoromethyl)pyrrolidine-3-carboxylic acid
• Synonyms: 4,4-bis(trifluoromethyl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16990737
• PubChem SID: 180667612
• PubChem CID: 50990540

CALCULATED PROPERTIES

• Acid pKa: 2.2840064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4083234
• LogD (pH = 7.4): -1.412017
• Log P: -1.4082818
• Molar Refractivity: 39.055 cm^3
• Polarizability: 14.66577 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.172

Product Information

• Purity: 95%