2-(2,5-difluorophenyl)-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 259901
• Molecular Formular: C13H9F2N3
• Molecular Mass: 245.2274664
• Monoisotopic Mass: 245.07645374
• SMILES: c1(nc2c([nH]1)ccc(c2)N)c1c(ccc(c1)F)F
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)c1cc(F)ccc1F
• InChI: InChI=1S/C13H9F2N3/c14-7-1-3-10(15)9(5-7)13-17-11-4-2-8(16)6-12(11)18-13/h1-6H,16H2,(H,17,18)
• InChIKey: SJSLOFIDOXOORR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-difluorophenyl)-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 2-(2,5-difluorophenyl)-1H-1,3-benzodiazol-5-amine
• Synonyms: 2-(2,5-difluorophenyl)-1H-1,3-benzodiazol-5-amine

Database IDs

• MDL Number: MFCD09927926
• PubChem SID: 164315811
• PubChem CID: 24689798

CALCULATED PROPERTIES

• Acid pKa: 11.883258
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0313663
• LogD (pH = 7.4): 2.7148075
• Log P: 2.7407522
• Molar Refractivity: 75.2033 cm^3
• Polarizability: 25.349855 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 3.425

Product Information

• Purity: 95%