1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid dihydrochloride

• ChemBase ID: 241440
• Molecular Formular: C12H21Cl2F3N2O2
• Molecular Mass: 353.2085496
• Monoisotopic Mass: 352.09321794
• SMILES: N1(C(C(=O)O)CCC1)C1CCN(CC(F)(F)F)CC1.Cl.Cl
• Canonical SMILES: OC(=O)C1CCCN1C1CCN(CC1)CC(F)(F)F.Cl.Cl
• InChI: InChI=1S/C12H19F3N2O2.2ClH/c13-12(14,15)8-16-6-3-9(4-7-16)17-5-1-2-10(17)11(18)19;;/h9-10H,1-8H2,(H,18,19);2*1H
• InChIKey: NWGUIXLPNARPSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid dihydrochloride
• IUPAC Traditional name: 1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid dihydrochloride
• Synonyms: 1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD22421880
• PubChem SID: 164297350
• PubChem CID: 71756786

CALCULATED PROPERTIES

• Acid pKa: 1.8542645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4630847
• LogD (pH = 7.4): -1.4630929
• Log P: -1.4630282
• Molar Refractivity: 64.2602 cm^3
• Polarizability: 24.349178 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.946

Product Information

• Purity: 95%