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

• ChemBase ID: 239523
• Molecular Formular: C7H11ClF3N3
• Molecular Mass: 229.6305496
• Monoisotopic Mass: 229.05935971
• SMILES: c1(c(cnn1C)CNC)C(F)(F)F.Cl
• Canonical SMILES: CNCc1cnn(c1C(F)(F)F)C.Cl
• InChI: InChI=1S/C7H10F3N3.ClH/c1-11-3-5-4-12-13(2)6(5)7(8,9)10;/h4,11H,3H2,1-2H3;1H
• InChIKey: OTFXRICAJILBHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392065
• PubChem SID: 164295433
• PubChem CID: 71756426

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.250515
• LogD (pH = 7.4): -0.7364552
• Log P: 0.7573043
• Molar Refractivity: 54.0606 cm^3
• Polarizability: 15.377261 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.67

Product Information

• Purity: 95%