2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 71399
• Molecular Formular: C13H7ClF3N3
• Molecular Mass: 297.6629896
• Monoisotopic Mass: 297.02805958
• SMILES: c1(nc2c([nH]1)cccc2)c1ncc(C(F)(F)F)cc1Cl
• Canonical SMILES: Clc1cc(cnc1c1nc2c([nH]1)cccc2)C(F)(F)F
• InChI: InChI=1S/C13H7ClF3N3/c14-8-5-7(13(15,16)17)6-18-11(8)12-19-9-3-1-2-4-10(9)20-12/h1-6H,(H,19,20)
• InChIKey: VUOIENCKNVPLDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 2-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD22383952
• PubChem SID: 162036989
• PubChem CID: 71299224

CALCULATED PROPERTIES

• Acid pKa: 10.198588
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9342022
• LogD (pH = 7.4): 3.9337382
• Log P: 3.9343452
• Molar Refractivity: 78.3197 cm^3
• Polarizability: 26.940683 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >95%; >97%