1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-amine

• ChemBase ID: 241553
• Molecular Formular: C5H6F3N3
• Molecular Mass: 165.1164496
• Monoisotopic Mass: 165.05138187
• SMILES: n1(nc(cc1)N)CC(F)(F)F
• Canonical SMILES: FC(Cn1ccc(n1)N)(F)F
• InChI: InChI=1S/C5H6F3N3/c6-5(7,8)3-11-2-1-4(9)10-11/h1-2H,3H2,(H2,9,10)
• InChIKey: UBZAVFJKMPELPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-(2,2,2-trifluoroethyl)pyrazol-3-amine
• Synonyms: 1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD08559058
• PubChem SID: 164297463
• PubChem CID: 19576777

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.121667
• Log P: 1.1217337
• Molar Refractivity: 45.4254 cm^3
• Polarizability: 11.518461 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.116471

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): -0.235

Product Information

• Purity: 95%