2-(5-fluoro-2-methylphenyl)-1H-1,3-benzodiazole

• ChemBase ID: 277403
• Molecular Formular: C14H11FN2
• Molecular Mass: 226.2489432
• Monoisotopic Mass: 226.09062658
• SMILES: c1(nc2c([nH]1)cccc2)c1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C14H11FN2/c1-9-6-7-10(15)8-11(9)14-16-12-4-2-3-5-13(12)17-14/h2-8H,1H3,(H,16,17)
• InChIKey: JWLXTBPULIBQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-methylphenyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(5-fluoro-2-methylphenyl)-1H-1,3-benzodiazole
• Synonyms: 2-(5-fluoro-2-methylphenyl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD17619241
• PubChem SID: 164333313
• PubChem CID: 53612879

CALCULATED PROPERTIES

• Acid pKa: 11.436934
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8050368
• LogD (pH = 7.4): 3.9383395
• Log P: 3.9403975
• Molar Refractivity: 75.3277 cm^3
• Polarizability: 26.357273 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 4.026

Product Information

• Purity: 95%