1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid

• ChemBase ID: 257742
• Molecular Formular: C8H12F3NO2
• Molecular Mass: 211.1815896
• Monoisotopic Mass: 211.08201329
• SMILES: C(CN1CCC(C(=O)O)CC1)(F)(F)F
• Canonical SMILES: OC(=O)C1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C8H12F3NO2/c9-8(10,11)5-12-3-1-6(2-4-12)7(13)14/h6H,1-5H2,(H,13,14)
• InChIKey: XIUOKZDKFRRRSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
• Synonyms: 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08696500
• PubChem SID: 164313652
• PubChem CID: 19622790

CALCULATED PROPERTIES

• Acid pKa: 4.008396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41274515
• LogD (pH = 7.4): -2.0068095
• Log P: 0.7648578
• Molar Refractivity: 43.8201 cm^3
• Polarizability: 16.353024 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): -1.288

Product Information

• Purity: 95%