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

• ChemBase ID: 243270
• Molecular Formular: C8H13ClF3NO2
• Molecular Mass: 247.6425296
• Monoisotopic Mass: 247.058691
• SMILES: C1(C(=O)O)CN(CC(F)(F)F)CCC1.Cl
• Canonical SMILES: OC(=O)C1CCCN(C1)CC(F)(F)F.Cl
• InChI: InChI=1S/C8H12F3NO2.ClH/c9-8(10,11)5-12-3-1-2-6(4-12)7(13)14;/h6H,1-5H2,(H,13,14);1H
• InChIKey: PKHVDKLUQDSIMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578635
• PubChem SID: 164299180
• PubChem CID: 71757212

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

• Hydrophobicity(logP): -0.992

Product Information

• Purity: 95%