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

• ChemBase ID: 282082
• Molecular Formular: C14H13F6NO2
• Molecular Mass: 341.2489392
• Monoisotopic Mass: 341.08504798
• SMILES: C1(C(C(=O)O)CN(C1)Cc1ccccc1)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)C1CN(CC1(C(F)(F)F)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C14H13F6NO2/c15-13(16,17)12(14(18,19)20)8-21(7-10(12)11(22)23)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,22,23)
• InChIKey: NMFXCIYXVSFISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4,4-bis(trifluoromethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-benzyl-4,4-bis(trifluoromethyl)pyrrolidine-3-carboxylic acid
• Synonyms: 1-benzyl-4,4-bis(trifluoromethyl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16990738
• PubChem SID: 180667613
• PubChem CID: 50990538

CALCULATED PROPERTIES

• Acid pKa: 2.8954878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46212566
• LogD (pH = 7.4): 0.23423974
• Log P: 0.4631831
• Molar Refractivity: 68.9623 cm^3
• Polarizability: 25.39508 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.11

Product Information

• Purity: 95%