1-(piperidin-4-ylmethyl)-2-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 115924
• Molecular Formular: C14H16F3N3
• Molecular Mass: 283.2921496
• Monoisotopic Mass: 283.12963219
• SMILES: c1(n(c2c(n1)cccc2)CC1CCNCC1)C(F)(F)F
• Canonical SMILES: FC(c1nc2c(n1CC1CCNCC1)cccc2)(F)F
• InChI: InChI=1S/C14H16F3N3/c15-14(16,17)13-19-11-3-1-2-4-12(11)20(13)9-10-5-7-18-8-6-10/h1-4,10,18H,5-9H2
• InChIKey: MZJMNANVRYKNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-ylmethyl)-2-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-(piperidin-4-ylmethyl)-2-(trifluoromethyl)-1,3-benzodiazole
• Synonyms: 1-(piperidin-4-ylmethyl)-2-(trifluoromethyl)-1H-benzimidazole dihydrocloride

Database IDs

• PubChem SID: 162107046
• PubChem CID: 52478816

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.38926527
• LogD (pH = 7.4): 0.070828356
• Log P: 2.8429325
• Molar Refractivity: 70.2905 cm^3
• Polarizability: 27.388268 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.07476

Product Information

• Purity: 95%
• Salt Data: 2 HCl