3-fluoro-4-(1H-pyrazol-1-yl)aniline dihydrochloride

• ChemBase ID: 260455
• Molecular Formular: C9H10Cl2FN3
• Molecular Mass: 250.1002032
• Monoisotopic Mass: 249.02358092
• SMILES: n1(c2c(cc(cc2)N)F)nccc1.Cl.Cl
• Canonical SMILES: Nc1ccc(c(c1)F)n1cccn1.Cl.Cl
• InChI: InChI=1S/C9H8FN3.2ClH/c10-8-6-7(11)2-3-9(8)13-5-1-4-12-13;;/h1-6H,11H2;2*1H
• InChIKey: ZIAWSOQSKVBJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(1H-pyrazol-1-yl)aniline dihydrochloride
• IUPAC Traditional name: 3-fluoro-4-(pyrazol-1-yl)aniline dihydrochloride
• Synonyms: 3-fluoro-4-(1H-pyrazol-1-yl)aniline dihydrochloride

Database IDs

• MDL Number: MFCD12197213
• PubChem SID: 164316365
• PubChem CID: 45791592

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.358716
• LogD (pH = 7.4): 1.3726596
• Log P: 1.3728403
• Molar Refractivity: 49.3365 cm^3
• Polarizability: 18.202337 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.673

Product Information

• Purity: 95%