5-fluoro-2-(piperidin-3-ylmethyl)-1H-1,3-benzodiazole

• ChemBase ID: 33196
• Molecular Formular: C13H16FN3
• Molecular Mass: 233.2846432
• Monoisotopic Mass: 233.13282575
• SMILES: n1c([nH]c2c1cc(cc2)F)CC1CNCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CC1CCCNC1
• InChI: InChI=1S/C13H16FN3/c14-10-3-4-11-12(7-10)17-13(16-11)6-9-2-1-5-15-8-9/h3-4,7,9,15H,1-2,5-6,8H2,(H,16,17)
• InChIKey: YZRFWOLEIOWWJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(piperidin-3-ylmethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-(piperidin-3-ylmethyl)-1H-1,3-benzodiazole
• Synonyms: 5-Fluoro-2-(piperidin-3-ylmethyl)-1H-benzimidazole

Database IDs

• CAS Number: 947014-08-6
• MDL Number: MFCD11696401
• PubChem SID: 160996503
• PubChem CID: 25219110

CALCULATED PROPERTIES

• Acid pKa: 12.593555
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8528981
• LogD (pH = 7.4): -0.78097266
• Log P: 1.8954037
• Molar Refractivity: 64.5553 cm^3
• Polarizability: 26.059315 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false