4,4-bis(trifluoromethyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 279549
• Molecular Formular: C7H7F6NO2
• Molecular Mass: 251.1263992
• Monoisotopic Mass: 251.03809779
• SMILES: C1(C(F)(F)F)(C(F)(F)F)CC(NC1)C(=O)O
• Canonical SMILES: OC(=O)C1NCC(C1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H7F6NO2/c8-6(9,10)5(7(11,12)13)1-3(4(15)16)14-2-5/h3,14H,1-2H2,(H,15,16)
• InChIKey: KLHIDTACXCJKJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-bis(trifluoromethyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 4,4-bis(trifluoromethyl)pyrrolidine-2-carboxylic acid
• Synonyms: 4,4-bis(trifluoromethyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD20441569
• PubChem SID: 164335459
• PubChem CID: 54595329

CALCULATED PROPERTIES

• Acid pKa: 0.63113576
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0968107
• LogD (pH = 7.4): -1.10106
• Log P: -1.096784
• Molar Refractivity: 38.799 cm^3
• Polarizability: 14.665756 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.827

Product Information

• Purity: 95%