4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]aniline

• ChemBase ID: 93464
• Molecular Formular: C10H8F3N3
• Molecular Mass: 227.1858296
• Monoisotopic Mass: 227.06703193
• SMILES: n1(c2ccc(cc2)N)ccc(n1)C(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)n1ccc(n1)C(F)(F)F
• InChI: InChI=1S/C10H8F3N3/c11-10(12,13)9-5-6-16(15-9)8-3-1-7(14)2-4-8/h1-6H,14H2
• InChIKey: ASHPLDMJLPLKAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]aniline
• IUPAC Traditional name: 4-[3-(trifluoromethyl)pyrazol-1-yl]aniline
• Synonyms: 1-(4-Aminophenyl)-3-(trifluoromethyl)pyrazole 97%

Database IDs

• MDL Number: MFCD00115025
• PubChem SID: 162080149
• PubChem CID: 688686

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.450275
• LogD (pH = 7.4): 2.4932604
• Log P: 2.493837
• Molar Refractivity: 54.7218 cm^3
• Polarizability: 19.64019 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116°C/10mm

Safety Information

• Storage Warning: Irritant