6-fluoro-2-(piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 25162
• Molecular Formular: C12H14FN3
• Molecular Mass: 219.2580632
• Monoisotopic Mass: 219.11717568
• SMILES: n1c([nH]c2c1ccc(c2)F)C1CCNCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)C1CCNCC1
• InChI: InChI=1S/C12H14FN3/c13-9-1-2-10-11(7-9)16-12(15-10)8-3-5-14-6-4-8/h1-2,7-8,14H,3-6H2,(H,15,16)
• InChIKey: QYXWQIBLHVTQQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-(piperidin-4-yl)-1H-1,3-benzodiazole; 5-fluoro-2-(piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-(piperidin-4-yl)-3H-1,3-benzodiazole; 5-fluoro-2-(piperidin-4-yl)-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-piperidin-4-yl-1H-benzimidazole; 6-Fluoro-2-piperidin-4-yl-1H-benzimidazole; 5-Fluoro-2-(piperidin-4-yl)-1H-benzimidazole; 5-fluoro-2-(piperidin-4-yl)-1H-benzo[d]imidazole; 5-FLUORO-2-PIPERIDIN-4-YL-1H-BENZOIMIDAZOLE

Database IDs

• CAS Number: 295790-49-7
• MDL Number: MFCD09953958; MFCD06739002
• PubChem SID: 160988469
• PubChem CID: 22028240

CALCULATED PROPERTIES

• Acid pKa: 12.460899
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0204265
• LogD (pH = 7.4): -0.9235581
• Log P: 1.6288486
• Molar Refractivity: 60.0572 cm^3
• Polarizability: 24.21618 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%