N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide hydrochloride

• ChemBase ID: 282802
• Molecular Formular: C8H14ClF3N2O
• Molecular Mass: 246.6577696
• Monoisotopic Mass: 246.07467542
• SMILES: C(=O)(C1CNCCC1)NCC(F)(F)F.Cl
• Canonical SMILES: O=C(C1CCCNC1)NCC(F)(F)F.Cl
• InChI: InChI=1S/C8H13F3N2O.ClH/c9-8(10,11)5-13-7(14)6-2-1-3-12-4-6;/h6,12H,1-5H2,(H,13,14);1H
• InChIKey: DCJDWPBSAGEAHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide hydrochloride
• Synonyms: N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD20441678
• PubChem SID: 180668333
• PubChem CID: 54595524

CALCULATED PROPERTIES

• Acid pKa: 9.12049
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7694163
• LogD (pH = 7.4): -1.7031572
• Log P: -0.1811369
• Molar Refractivity: 45.0903 cm^3
• Polarizability: 16.95062 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.357

Product Information

• Purity: 95%