1-(2,2,2-trifluoroethyl)piperidine-3-carboxylic acid

• ChemBase ID: 257876
• Molecular Formular: C8H12F3NO2
• Molecular Mass: 211.1815896
• Monoisotopic Mass: 211.08201329
• SMILES: C1(C(=O)O)CN(CC(F)(F)F)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)CC(F)(F)F
• InChI: InChI=1S/C8H12F3NO2/c9-8(10,11)5-12-3-1-2-6(4-12)7(13)14/h6H,1-5H2,(H,13,14)
• InChIKey: NXVLLLCFRLCPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,2-trifluoroethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2,2,2-trifluoroethyl)piperidine-3-carboxylic acid
• Synonyms: 1-(2,2,2-trifluoroethyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08696503
• PubChem SID: 164313786
• PubChem CID: 19622793

CALCULATED PROPERTIES

• Acid pKa: 4.0445113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27421802
• LogD (pH = 7.4): -1.8591211
• Log P: 0.9587791
• Molar Refractivity: 43.6661 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: 233 - 235°C
• Hydrophobicity(logP): -0.497

Product Information

• Purity: 95%