methyl({2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}methyl)amine

• ChemBase ID: 100267
• Molecular Formular: C13H14F3N3
• Molecular Mass: 269.2655696
• Monoisotopic Mass: 269.11398212
• SMILES: N(C)Cc1c(cccc1)c1cc(nn1C)C(F)(F)F
• Canonical SMILES: CNCc1ccccc1c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C13H14F3N3/c1-17-8-9-5-3-4-6-10(9)11-7-12(13(14,15)16)18-19(11)2/h3-7,17H,8H2,1-2H3
• InChIKey: OTPQTKMWNNGSEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}methyl)amine
• IUPAC Traditional name: methyl({2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl}methyl)amine
• Synonyms: N-Methyl-2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzylamine 97%; N-methyl-2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzylamine

Database IDs

• CAS Number: 898598-62-4
• MDL Number: MFCD09817515
• PubChem SID: 162087792
• PubChem CID: 24229664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.42486942
• LogD (pH = 7.4): 0.32914463
• Log P: 2.79038
• Molar Refractivity: 78.8248 cm^3
• Polarizability: 26.006748 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%