4-[4-(trifluoromethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 279267
• Molecular Formular: C9H12F3N3
• Molecular Mass: 219.2068896
• Monoisotopic Mass: 219.09833206
• SMILES: c1(nc([nH]c1)C1CCNCC1)C(F)(F)F
• Canonical SMILES: FC(c1nc([nH]c1)C1CCNCC1)(F)F
• InChI: InChI=1S/C9H12F3N3/c10-9(11,12)7-5-14-8(15-7)6-1-3-13-4-2-6/h5-6,13H,1-4H2,(H,14,15)
• InChIKey: QNWIPNUWIWGOKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 4-[4-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
• Synonyms: 4-[4-(trifluoromethyl)-1H-imidazol-2-yl]piperidine

Database IDs

• MDL Number: MFCD12105677
• PubChem SID: 164335177
• PubChem CID: 43650706

CALCULATED PROPERTIES

• Acid pKa: 11.794545
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.899164
• LogD (pH = 7.4): -1.1926906
• Log P: 1.2377015
• Molar Refractivity: 49.4868 cm^3
• Polarizability: 18.288225 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.006

Product Information

• Purity: 95%