[1-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methanamine

• ChemBase ID: 266366
• Molecular Formular: C10H9F2N3
• Molecular Mass: 209.1953664
• Monoisotopic Mass: 209.07645374
• SMILES: n1(ncc(c1)CN)c1c(cc(cc1)F)F
• Canonical SMILES: NCc1cnn(c1)c1ccc(cc1F)F
• InChI: InChI=1S/C10H9F2N3/c11-8-1-2-10(9(12)3-8)15-6-7(4-13)5-14-15/h1-3,5-6H,4,13H2
• InChIKey: BXHACUCYPQRRJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methanamine
• IUPAC Traditional name: [1-(2,4-difluorophenyl)pyrazol-4-yl]methanamine
• Synonyms: [1-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methanamine

Database IDs

• MDL Number: MFCD09929043
• PubChem SID: 164322276
• PubChem CID: 24690838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.446243
• LogD (pH = 7.4): -0.16603148
• Log P: 1.4702367
• Molar Refractivity: 53.3259 cm^3
• Polarizability: 20.128138 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 1.548

Product Information

• Purity: 95%