1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 265218
• Molecular Formular: C13H14F3NO2
• Molecular Mass: 273.2509696
• Monoisotopic Mass: 273.09766335
• SMILES: C1(C(F)(F)F)(C(=O)O)CN(CC1)Cc1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(C1)Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C13H14F3NO2/c14-13(15,16)12(11(18)19)6-7-17(9-12)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,18,19)
• InChIKey: BLIQUJLAJXRXSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11848045
• PubChem SID: 164321128
• PubChem CID: 19691367

CALCULATED PROPERTIES

• Acid pKa: 3.320935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10907162
• LogD (pH = 7.4): -0.12704264
• Log P: -0.108021736
• Molar Refractivity: 63.6611 cm^3
• Polarizability: 23.862963 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 0.067

Product Information

• Purity: 95%