1-(2,6-difluorophenyl)-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 248291
• Molecular Formular: C13H9F2N3
• Molecular Mass: 245.2274664
• Monoisotopic Mass: 245.07645374
• SMILES: n1(c(nc2c1cccc2)N)c1c(F)cccc1F
• Canonical SMILES: Nc1nc2c(n1c1c(F)cccc1F)cccc2
• InChI: InChI=1S/C13H9F2N3/c14-8-4-3-5-9(15)12(8)18-11-7-2-1-6-10(11)17-13(18)16/h1-7H,(H2,16,17)
• InChIKey: INGLEMCAPWCJLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluorophenyl)-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-(2,6-difluorophenyl)-1,3-benzodiazol-2-amine
• Synonyms: 1-(2,6-difluorophenyl)-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD11202305
• PubChem SID: 164304201
• PubChem CID: 43148838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6962861
• LogD (pH = 7.4): 2.8027065
• Log P: 3.1599
• Molar Refractivity: 74.5686 cm^3
• Polarizability: 25.362082 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%