N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 255657
• Molecular Formular: C7H12ClF3N2O
• Molecular Mass: 232.6311896
• Monoisotopic Mass: 232.05902535
• SMILES: C(CNC(=O)C1NCCC1)(F)(F)F.Cl
• Canonical SMILES: O=C(C1CCCN1)NCC(F)(F)F.Cl
• InChI: InChI=1S/C7H11F3N2O.ClH/c8-7(9,10)4-12-6(13)5-2-1-3-11-5;/h5,11H,1-4H2,(H,12,13);1H
• InChIKey: MQDAIUBBNHEOSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide hydrochloride
• Synonyms: N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD09971635
• PubChem SID: 164311567
• PubChem CID: 42889258

CALCULATED PROPERTIES

• Acid pKa: 8.631968
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8939304
• LogD (pH = 7.4): -1.7960811
• Log P: -0.6019082
• Molar Refractivity: 40.2333 cm^3
• Polarizability: 15.170313 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.697

Product Information

• Purity: 95%