4-fluoro-2-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 246763
• Molecular Formular: C8H4F4N2
• Molecular Mass: 204.1243728
• Monoisotopic Mass: 204.03106102
• SMILES: n1c([nH]c2c1c(F)ccc2)C(F)(F)F
• Canonical SMILES: Fc1cccc2c1nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C8H4F4N2/c9-4-2-1-3-5-6(4)14-7(13-5)8(10,11)12/h1-3H,(H,13,14)
• InChIKey: KJUWDDLXAIAGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-fluoro-2-(trifluoromethyl)-1H-1,3-benzodiazole
• Synonyms: 4-fluoro-2-(trifluoromethyl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD18378516
• PubChem SID: 164302673
• PubChem CID: 60978389

CALCULATED PROPERTIES

• Acid pKa: 9.096237
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6574438
• LogD (pH = 7.4): 2.6500144
• Log P: 2.6575992
• Molar Refractivity: 40.6358 cm^3
• Polarizability: 15.599971 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.799

Product Information

• Purity: 95%