2-(1H-pyrazol-1-yl)-5-(trifluoromethyl)aniline

• ChemBase ID: 250476
• Molecular Formular: C10H8F3N3
• Molecular Mass: 227.1858296
• Monoisotopic Mass: 227.06703193
• SMILES: n1(c2c(cc(C(F)(F)F)cc2)N)nccc1
• Canonical SMILES: Nc1cc(ccc1n1cccn1)C(F)(F)F
• InChI: InChI=1S/C10H8F3N3/c11-10(12,13)7-2-3-9(8(14)6-7)16-5-1-4-15-16/h1-6H,14H2
• InChIKey: VLUQHVNLXBAREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(pyrazol-1-yl)-5-(trifluoromethyl)aniline
• Synonyms: 2-(1H-pyrazol-1-yl)-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD07348568
• PubChem SID: 164306386
• PubChem CID: 7064033

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1064215
• LogD (pH = 7.4): 2.1079671
• Log P: 2.107987
• Molar Refractivity: 55.0938 cm^3
• Polarizability: 19.639297 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 48°C
• Hydrophobicity(logP): 2.591

Product Information

• Purity: 95%