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

• ChemBase ID: 25169
• Molecular Formular: C12H14FN3
• Molecular Mass: 219.2580632
• Monoisotopic Mass: 219.11717568
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C1CNCCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)C1CCCNC1
• InChI: InChI=1S/C12H14FN3/c13-9-3-4-10-11(6-9)16-12(15-10)8-2-1-5-14-7-8/h3-4,6,8,14H,1-2,5,7H2,(H,15,16)
• InChIKey: HSGAEPTYDKJILR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1158245-62-5
• MDL Number: MFCD06739000; MFCD09971890
• PubChem SID: 160988476
• PubChem CID: 16767402

CALCULATED PROPERTIES

• Acid pKa: 12.358437
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6763555
• LogD (pH = 7.4): -0.45567387
• Log P: 1.7847561
• Molar Refractivity: 59.9032 cm^3
• Polarizability: 24.216028 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%