2-fluoro-6-(1H-pyrazol-1-yl)aniline

• ChemBase ID: 271653
• Molecular Formular: C9H8FN3
• Molecular Mass: 177.1783232
• Monoisotopic Mass: 177.07022549
• SMILES: n1(c2c(c(F)ccc2)N)nccc1
• Canonical SMILES: Fc1cccc(c1N)n1cccn1
• InChI: InChI=1S/C9H8FN3/c10-7-3-1-4-8(9(7)11)13-6-2-5-12-13/h1-6H,11H2
• InChIKey: WCPOPFRDQOQINR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(1H-pyrazol-1-yl)aniline
• IUPAC Traditional name: 2-fluoro-6-(pyrazol-1-yl)aniline
• Synonyms: 2-fluoro-6-(1H-pyrazol-1-yl)aniline

Database IDs

• MDL Number: MFCD12149616
• PubChem SID: 164327563
• PubChem CID: 50989643

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.3724787
• LogD (pH = 7.4): 1.3728358
• Log P: 1.3728403
• Molar Refractivity: 49.3365 cm^3
• Polarizability: 18.202755 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 17.944344
• H Acceptors: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.559

Product Information

• Purity: 95%