1-{2-[4-(trifluoromethyl)piperidin-1-yl]ethyl}imidazolidin-2-one

• ChemBase ID: 61663
• Molecular Formular: C11H18F3N3O
• Molecular Mass: 265.2753296
• Monoisotopic Mass: 265.14019687
• SMILES: C1(=O)N(CCN2CCC(C(F)(F)F)CC2)CCN1
• Canonical SMILES: FC(C1CCN(CC1)CCN1CCNC1=O)(F)F
• InChI: InChI=1S/C11H18F3N3O/c12-11(13,14)9-1-4-16(5-2-9)7-8-17-6-3-15-10(17)18/h9H,1-8H2,(H,15,18)
• InChIKey: NQBIMHIJXJNAFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(trifluoromethyl)piperidin-1-yl]ethyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{2-[4-(trifluoromethyl)piperidin-1-yl]ethyl}imidazolidin-2-one
• Synonyms: 1-{2-[4-(trifluoromethyl)piperidin-1-yl]ethyl}imidazolidin-2-one; 1-{2-[4-(Trifluoromethyl)piperidin-1-yl]-ethyl}imidazolidin-2-one

Database IDs

• MDL Number: MFCD19982784
• PubChem SID: 162027404
• PubChem CID: 56773866

CALCULATED PROPERTIES

• Acid pKa: 12.483216
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6928061
• LogD (pH = 7.4): 0.034328066
• Log P: 0.56899345
• Molar Refractivity: 61.4313 cm^3
• Polarizability: 22.821377 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 127 °C; 126-127°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%