5-(trifluoromethyl)-2,1,3-benzoxadiazole

• ChemBase ID: 100511
• Molecular Formular: C7H3F3N2O
• Molecular Mass: 188.1067296
• Monoisotopic Mass: 188.01974739
• SMILES: o1nc2ccc(cc2n1)C(F)(F)F
• Canonical SMILES: FC(c1ccc2c(c1)non2)(F)F
• InChI: InChI=1S/C7H3F3N2O/c8-7(9,10)4-1-2-5-6(3-4)12-13-11-5/h1-3H
• InChIKey: NPNSLWNYSKEJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-(trifluoromethyl)-2,1,3-benzoxadiazole
• Synonyms: 5-(Trifluoromethyl)benzofurazan; 5-(Trifluoromethyl)-2,1,3-benzoxadiazole

Database IDs

• MDL Number: MFCD03094538
• PubChem SID: 162086877
• PubChem CID: 2777409

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.201117
• LogD (pH = 7.4): 2.201117
• Log P: 2.201117
• Molar Refractivity: 38.1085 cm^3
• Polarizability: 14.250536 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant