[1-(2,6-difluorophenyl)-1H-pyrazol-3-yl]methanamine

• ChemBase ID: 243743
• Molecular Formular: C10H9F2N3
• Molecular Mass: 209.1953664
• Monoisotopic Mass: 209.07645374
• SMILES: n1(nc(cc1)CN)c1c(F)cccc1F
• Canonical SMILES: NCc1ccn(n1)c1c(F)cccc1F
• InChI: InChI=1S/C10H9F2N3/c11-8-2-1-3-9(12)10(8)15-5-4-7(6-13)14-15/h1-5H,6,13H2
• InChIKey: IFZYCANJSKCLHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,6-difluorophenyl)-1H-pyrazol-3-yl]methanamine
• IUPAC Traditional name: [1-(2,6-difluorophenyl)pyrazol-3-yl]methanamine
• Synonyms: [1-(2,6-difluorophenyl)-1H-pyrazol-3-yl]methanamine

Database IDs

• MDL Number: MFCD21304202
• PubChem SID: 164299653
• PubChem CID: 65805729

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0860624
• LogD (pH = 7.4): 0.5498605
• Log P: 1.5517086
• Molar Refractivity: 52.8037 cm^3
• Polarizability: 20.136147 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.548

Product Information

• Purity: 95%