[4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(trifluoromethyl)phenyl]methanamine

• ChemBase ID: 263684
• Molecular Formular: C13H14F3N3
• Molecular Mass: 269.2655696
• Monoisotopic Mass: 269.11398212
• SMILES: n1(nc(cc1C)C)c1cc(C(F)(F)F)c(cc1)CN
• Canonical SMILES: NCc1ccc(cc1C(F)(F)F)n1nc(cc1C)C
• InChI: InChI=1S/C13H14F3N3/c1-8-5-9(2)19(18-8)11-4-3-10(7-17)12(6-11)13(14,15)16/h3-6H,7,17H2,1-2H3
• InChIKey: HVVADCGPMJHVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: [4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methanamine
• Synonyms: [4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(trifluoromethyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD12739104
• PubChem SID: 164319594
• PubChem CID: 43320860

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.57047683
• LogD (pH = 7.4): 0.5298593
• Log P: 2.3936126
• Molar Refractivity: 68.608 cm^3
• Polarizability: 25.295418 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.719

Product Information

• Purity: 95%