2-(heptafluoropropyl)-1H-1,3-benzodiazole

• ChemBase ID: 10606
• Molecular Formular: C10H5F7N2
• Molecular Mass: 286.1489224
• Monoisotopic Mass: 286.03409571
• SMILES: c1ccc2c(c1)nc([nH]2)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(c1nc2c([nH]1)cccc2)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C10H5F7N2/c11-8(12,9(13,14)10(15,16)17)7-18-5-3-1-2-4-6(5)19-7/h1-4H,(H,18,19)
• InChIKey: VZEYKZFVOPCTLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(heptafluoropropyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(heptafluoropropyl)-1H-1,3-benzodiazole
• Synonyms: 2-(Heptafluoro-n-propyl)benzimidazole; 2-(Heptafluoropropyl)benzimidazole

Database IDs

• CAS Number: 559-37-5
• MDL Number: MFCD00521800
• PubChem SID: 160973913
• PubChem CID: 350591

CALCULATED PROPERTIES

• Acid pKa: 9.947327
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9110713
• LogD (pH = 7.4): 3.9150393
• Log P: 3.9161828
• Molar Refractivity: 49.7554 cm^3
• Polarizability: 19.058693 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false