1-[(4-fluorophenyl)methyl]-2-(piperazin-1-yl)-1H-1,3-benzodiazole

• ChemBase ID: 94454
• Molecular Formular: C18H19FN4
• Molecular Mass: 310.3686632
• Monoisotopic Mass: 310.15937485
• SMILES: n1(c2c(cccc2)nc1N1CCNCC1)Cc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCNCC1
• InChI: InChI=1S/C18H19FN4/c19-15-7-5-14(6-8-15)13-23-17-4-2-1-3-16(17)21-18(23)22-11-9-20-10-12-22/h1-8,20H,9-13H2
• InChIKey: UBXGZTRRRHVEAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-2-(piperazin-1-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-2-(piperazin-1-yl)-1,3-benzodiazole
• Synonyms: 1-(4-FLUORO-BENZYL)-2-PIPERAZIN-1-YL-1H-BENZOIMIDAZOLE; 1-(4-Fluorobenzyl)-2-(piperazin-1-yl)-1H-benzimidazole

Database IDs

• CAS Number: 142617-98-9
• MDL Number: MFCD00915966
• PubChem SID: 162081108
• PubChem CID: 19786480

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25521943
• LogD (pH = 7.4): 2.1543007
• Log P: 3.6067207
• Molar Refractivity: 89.3515 cm^3
• Polarizability: 34.94998 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%