4,5-dichloro-2-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 126505
• Molecular Formular: C8H3Cl2F3N2
• Molecular Mass: 255.0240296
• Monoisotopic Mass: 253.96253813
• SMILES: FC(F)(F)c1nc2c(Cl)c(Cl)ccc2[nH]1
• Canonical SMILES: Clc1ccc2c(c1Cl)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C8H3Cl2F3N2/c9-3-1-2-4-6(5(3)10)15-7(14-4)8(11,12)13/h1-2H,(H,14,15)
• InChIKey: KSROTSBULDYPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4,5-dichloro-2-(trifluoromethyl)-1H-1,3-benzodiazole
• Synonyms: Chloroflurazole; Chlorflurazole

Database IDs

• CAS Number: 3615-21-2
• PubChem SID: 162220838
• PubChem CID: 19232
• Chemspider ID: 18149
• Wikipedia Title: Chlorflurazole

CALCULATED PROPERTIES

• Acid pKa: 9.078017
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7227323
• LogD (pH = 7.4): 3.7150793
• Log P: 3.7229867
• Molar Refractivity: 50.029 cm^3
• Polarizability: 19.756987 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true