2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-3,3,3-trifluoropropan-1-amine hydrochloride

• ChemBase ID: 286027
• Molecular Formular: C14H17ClF3N3
• Molecular Mass: 319.7530896
• Monoisotopic Mass: 319.1063099
• SMILES: n1(nc(c(c1C)C(C(F)(F)F)CN)C)c1ccccc1.Cl
• Canonical SMILES: NCC(C(F)(F)F)c1c(C)nn(c1C)c1ccccc1.Cl
• InChI: InChI=1S/C14H16F3N3.ClH/c1-9-13(12(8-18)14(15,16)17)10(2)20(19-9)11-6-4-3-5-7-11;/h3-7,12H,8,18H2,1-2H3;1H
• InChIKey: YHNOQHOQSJQFLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-3,3,3-trifluoropropan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,3,3-trifluoropropan-1-amine hydrochloride
• Synonyms: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-3,3,3-trifluoropropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22196690
• PubChem SID: 180671558
• PubChem CID: 72127194

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7478155
• LogD (pH = 7.4): 0.42056543
• Log P: 2.3811245
• Molar Refractivity: 72.6418 cm^3
• Polarizability: 27.059654 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 2.298

Product Information

• Purity: 95%