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

• ChemBase ID: 285431
• Molecular Formular: C13H15ClF3N3
• Molecular Mass: 305.7265096
• Monoisotopic Mass: 305.09065984
• SMILES: c1(c(n(nc1C)c1ccccc1)C)C(C(F)(F)F)N.Cl
• Canonical SMILES: Cc1nn(c(c1C(C(F)(F)F)N)C)c1ccccc1.Cl
• InChI: InChI=1S/C13H14F3N3.ClH/c1-8-11(12(17)13(14,15)16)9(2)19(18-8)10-6-4-3-5-7-10;/h3-7,12H,17H2,1-2H3;1H
• InChIKey: BLSWWUVYACYQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731263
• PubChem SID: 180670962
• PubChem CID: 56828169

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4883122
• LogD (pH = 7.4): 2.5300686
• Log P: 2.5306275
• Molar Refractivity: 67.7546 cm^3
• Polarizability: 25.310078 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.359

Product Information

• Purity: 95%