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

• ChemBase ID: 66989
• Molecular Formular: C13H14F3N3
• Molecular Mass: 269.2655696
• Monoisotopic Mass: 269.11398212
• SMILES: c1(nc2c(n1C1CCNCC1)cccc2)C(F)(F)F
• Canonical SMILES: FC(c1nc2c(n1C1CCNCC1)cccc2)(F)F
• InChI: InChI=1S/C13H14F3N3/c14-13(15,16)12-18-10-3-1-2-4-11(10)19(12)9-5-7-17-8-6-9/h1-4,9,17H,5-8H2
• InChIKey: VNANKKHTFBNUCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 742076-06-8
• MDL Number: MFCD09999148
• PubChem SID: 162032725
• PubChem CID: 45789925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.84285694
• LogD (pH = 7.4): -0.23001155
• Log P: 2.3823316
• Molar Refractivity: 65.4725 cm^3
• Polarizability: 25.562517 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%