1-(2,4-difluorophenyl)-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 246956
• Molecular Formular: C13H9F2N3
• Molecular Mass: 245.2274664
• Monoisotopic Mass: 245.07645374
• SMILES: c1(n(c2c(cc(cc2)F)F)c2c(n1)cccc2)N
• Canonical SMILES: Fc1ccc(c(c1)F)n1c(N)nc2c1cccc2
• InChI: InChI=1S/C13H9F2N3/c14-8-5-6-11(9(15)7-8)18-12-4-2-1-3-10(12)17-13(18)16/h1-7H,(H2,16,17)
• InChIKey: HTSPWAODZNVAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-(2,4-difluorophenyl)-1,3-benzodiazol-2-amine
• Synonyms: 1-(2,4-difluorophenyl)-1H-1,3-benzodiazol-2-amine

Database IDs

• PubChem SID: 164302866
• PubChem CID: 43148845

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6905503
• LogD (pH = 7.4): 2.7903323
• Log P: 3.1599
• Molar Refractivity: 74.5686 cm^3
• Polarizability: 25.354517 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.675

Product Information

• Purity: 95%