N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline

• ChemBase ID: 260499
• Molecular Formular: C12H12F3N3
• Molecular Mass: 255.2389896
• Monoisotopic Mass: 255.09833206
• SMILES: C(c1c(NCc2cn(nc2)C)cccc1)(F)(F)F
• Canonical SMILES: Cn1ncc(c1)CNc1ccccc1C(F)(F)F
• InChI: InChI=1S/C12H12F3N3/c1-18-8-9(7-17-18)6-16-11-5-3-2-4-10(11)12(13,14)15/h2-5,7-8,16H,6H2,1H3
• InChIKey: ZNMSAQXCMZZYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline
• IUPAC Traditional name: N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline
• Synonyms: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD04968275
• PubChem SID: 164316409
• PubChem CID: 19618995

CALCULATED PROPERTIES

• Acid pKa: 17.37425
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4760284
• LogD (pH = 7.4): 2.4762034
• Log P: 2.4762056
• Molar Refractivity: 75.7415 cm^3
• Polarizability: 22.573439 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 2.616

Product Information

• Purity: 95%