methyl({[1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 101472
• Molecular Formular: C13H14F3N3O
• Molecular Mass: 285.2649696
• Monoisotopic Mass: 285.10889674
• SMILES: c1(c(c(n(n1)C)Oc1ccccc1)CNC)C(F)(F)F
• Canonical SMILES: CNCc1c(Oc2ccccc2)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C13H14F3N3O/c1-17-8-10-11(13(14,15)16)18-19(2)12(10)20-9-6-4-3-5-7-9/h3-7,17H,8H2,1-2H3
• InChIKey: AJQKRVBDVZVOBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: methyl({[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methyl})amine
• Synonyms: N-methyl-[1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylamine

Database IDs

• CAS Number: 912569-73-4
• MDL Number: MFCD09817546
• PubChem SID: 162087109
• PubChem CID: 24229724

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.017310167
• LogD (pH = 7.4): 1.6438042
• Log P: 2.8127317
• Molar Refractivity: 79.3052 cm^3
• Polarizability: 25.545454 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%