1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-amine

• ChemBase ID: 276758
• Molecular Formular: C5H6F3N3
• Molecular Mass: 165.1164496
• Monoisotopic Mass: 165.05138187
• SMILES: n1(ncc(c1)N)CC(F)(F)F
• Canonical SMILES: FC(Cn1ncc(c1)N)(F)F
• InChI: InChI=1S/C5H6F3N3/c6-5(7,8)3-11-2-4(9)1-10-11/h1-2H,3,9H2
• InChIKey: FDXLDVHECBHMRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-(2,2,2-trifluoroethyl)pyrazol-4-amine
• Synonyms: 1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD03420215
• PubChem SID: 164332668
• PubChem CID: 7015918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5272435
• LogD (pH = 7.4): 0.52727574
• Log P: 0.52727616
• Molar Refractivity: 45.1119 cm^3
• Polarizability: 11.525029 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.235

Product Information

• Purity: 95%