2,2,2-trifluoro-1-(trimethyl-1H-pyrazol-4-yl)ethan-1-amine hydrochloride

• ChemBase ID: 285430
• Molecular Formular: C8H13ClF3N3
• Molecular Mass: 243.6571296
• Monoisotopic Mass: 243.07500977
• SMILES: c1(c(nn(c1C)C)C)C(C(F)(F)F)N.Cl
• Canonical SMILES: Cc1nn(c(c1C(C(F)(F)F)N)C)C.Cl
• InChI: InChI=1S/C8H12F3N3.ClH/c1-4-6(5(2)14(3)13-4)7(12)8(9,10)11;/h7H,12H2,1-3H3;1H
• InChIKey: CYVBNHVCCJPPHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(trimethyl-1H-pyrazol-4-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2,2,2-trifluoro-1-(trimethylpyrazol-4-yl)ethanamine hydrochloride
• Synonyms: 2,2,2-trifluoro-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD20731262
• PubChem SID: 180670961
• PubChem CID: 56828167

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8266641
• LogD (pH = 7.4): 0.8720592
• Log P: 0.8726691
• Molar Refractivity: 58.2963 cm^3
• Polarizability: 17.03667 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 0.42

Product Information

• Purity: 95%