1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]ethan-1-amine

• ChemBase ID: 248012
• Molecular Formular: C9H14F3N3
• Molecular Mass: 221.2227696
• Monoisotopic Mass: 221.11398212
• SMILES: n1(nc(c(c1C)C(N)C)C)CC(F)(F)F
• Canonical SMILES: CC(c1c(C)nn(c1C)CC(F)(F)F)N
• InChI: InChI=1S/C9H14F3N3/c1-5(13)8-6(2)14-15(7(8)3)4-9(10,11)12/h5H,4,13H2,1-3H3
• InChIKey: RMJPREAIXSMPOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]ethan-1-amine
• IUPAC Traditional name: 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine
• Synonyms: 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD16861654
• PubChem SID: 164303922
• PubChem CID: 62728931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7376419
• LogD (pH = 7.4): -0.6592784
• Log P: 1.229477
• Molar Refractivity: 63.0449 cm^3
• Polarizability: 18.832409 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.249

Product Information

• Purity: 95%