1-(3-fluorophenyl)-5-[(piperidin-1-yl)methyl]-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 798294
• Molecular Formular: C19H21FN4
• Molecular Mass: 324.3952432
• Monoisotopic Mass: 324.17502491
• SMILES: c12n(c(nc1cc(cc2)CN1CCCCC1)N)c1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)n1c(N)nc2c1ccc(c2)CN1CCCCC1
• InChI: InChI=1S/C19H21FN4/c20-15-5-4-6-16(12-15)24-18-8-7-14(11-17(18)22-19(24)21)13-23-9-2-1-3-10-23/h4-8,11-12H,1-3,9-10,13H2,(H2,21,22)
• InChIKey: GUTCNNZHHUMFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-5-[(piperidin-1-yl)methyl]-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-(3-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzodiazol-2-amine
• Synonyms: 1-(3-fluorophenyl)-5-((piperidin-1-yl)methyl)-1h-benzimidazol-2-amine

Database IDs

• CAS Number: 509093-98-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3066316
• LogD (pH = 7.4): 2.207436
• Log P: 3.9309275
• Molar Refractivity: 105.0369 cm^3
• Polarizability: 37.567986 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%