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

• ChemBase ID: 273914
• Molecular Formular: C12H14FN3
• Molecular Mass: 219.2580632
• Monoisotopic Mass: 219.11717568
• SMILES: n1c([nH]c2c1c(F)ccc2)C1CCNCC1
• Canonical SMILES: Fc1cccc2c1nc([nH]2)C1CCNCC1
• InChI: InChI=1S/C12H14FN3/c13-9-2-1-3-10-11(9)16-12(15-10)8-4-6-14-7-5-8/h1-3,8,14H,4-7H2,(H,15,16)
• InChIKey: OZFSPTBWTWLOJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-fluoro-2-(piperidin-4-yl)-1H-1,3-benzodiazole
• Synonyms: 4-fluoro-2-(piperidin-4-yl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD12150240
• PubChem SID: 164329824
• PubChem CID: 54592970

CALCULATED PROPERTIES

• Acid pKa: 12.198625
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6299903
• LogD (pH = 7.4): -0.9202059
• Log P: 1.6288486
• Molar Refractivity: 60.0572 cm^3
• Polarizability: 24.222406 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.757

Product Information

• Purity: 95%