5-(trifluoromethyl)-1H-1,2,3-benzotriazole

• ChemBase ID: 308176
• Molecular Formular: C7H4F3N3
• Molecular Mass: 187.1219696
• Monoisotopic Mass: 187.0357318
• SMILES: n1nc2c([nH]1)ccc(C(F)(F)F)c2
• Canonical SMILES: FC(c1ccc2c(c1)nn[nH]2)(F)F
• InChI: InChI=1S/C7H4F3N3/c8-7(9,10)4-1-2-5-6(3-4)12-13-11-5/h1-3H,(H,11,12,13)
• InChIKey: GLSKMRNRRMNAQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-(trifluoromethyl)-1H-1,2,3-benzotriazole
• Synonyms: 5-(trifluoromethyl)-1H-1,2,3-benzotriazole

Database IDs

• CAS Number: 1548-67-0
• MDL Number: MFCD01310590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1787434
• LogD (pH = 7.4): 2.1496806
• Log P: 2.1791306
• Molar Refractivity: 40.0318 cm^3
• Polarizability: 14.94194 Å^3
• Polar Surface Area: 41.57 Å^2