4-(1H-pyrazol-1-yl)-2-(trifluoromethyl)aniline

• ChemBase ID: 256020
• Molecular Formular: C10H8F3N3
• Molecular Mass: 227.1858296
• Monoisotopic Mass: 227.06703193
• SMILES: c1(C(F)(F)F)cc(n2nccc2)ccc1N
• Canonical SMILES: Nc1ccc(cc1C(F)(F)F)n1cccn1
• InChI: InChI=1S/C10H8F3N3/c11-10(12,13)8-6-7(2-3-9(8)14)16-5-1-4-15-16/h1-6H,14H2
• InChIKey: HRULHPJPZUKSLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(pyrazol-1-yl)-2-(trifluoromethyl)aniline
• Synonyms: 4-(1H-pyrazol-1-yl)-2-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD09046281
• PubChem SID: 164311930
• PubChem CID: 16773914

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.106776
• LogD (pH = 7.4): 2.1079717
• Log P: 2.107987
• Molar Refractivity: 55.0938 cm^3
• Polarizability: 19.63684 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.384

Product Information

• Purity: 95%