4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 265666
• Molecular Formular: C14H15F2N3
• Molecular Mass: 263.2858064
• Monoisotopic Mass: 263.12340394
• SMILES: [nH]1c(ncc1c1cc(c(cc1)F)F)C1CCNCC1
• Canonical SMILES: Fc1ccc(cc1F)c1cnc([nH]1)C1CCNCC1
• InChI: InChI=1S/C14H15F2N3/c15-11-2-1-10(7-12(11)16)13-8-18-14(19-13)9-3-5-17-6-4-9/h1-2,7-9,17H,3-6H2,(H,18,19)
• InChIKey: NNENSCNHBZBIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 4-[4-(3,4-difluorophenyl)-3H-imidazol-2-yl]piperidine
• Synonyms: 4-[5-(3,4-difluorophenyl)-1H-imidazol-2-yl]piperidine

Database IDs

• MDL Number: MFCD12534608
• PubChem SID: 164321576
• PubChem CID: 43650731

CALCULATED PROPERTIES

• Acid pKa: 12.395335
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0619292
• LogD (pH = 7.4): -0.6596689
• Log P: 1.9340488
• Molar Refractivity: 69.3316 cm^3
• Polarizability: 27.315195 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 2.284

Product Information

• Purity: 95%