[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methanamine

• ChemBase ID: 239319
• Molecular Formular: C6H8F3N3
• Molecular Mass: 179.1430296
• Monoisotopic Mass: 179.06703193
• SMILES: n1(ncc(c1)CN)CC(F)(F)F
• Canonical SMILES: NCc1cnn(c1)CC(F)(F)F
• InChI: InChI=1S/C6H8F3N3/c7-6(8,9)4-12-3-5(1-10)2-11-12/h2-3H,1,4,10H2
• InChIKey: UVALCAJYDHOUCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methanamine
• IUPAC Traditional name: [1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanamine
• Synonyms: [1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methanamine

Database IDs

• MDL Number: MFCD13188375
• PubChem SID: 164295229
• PubChem CID: 60146845

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4427972
• LogD (pH = 7.4): -1.1883554
• Log P: 0.48197055
• Molar Refractivity: 48.8849 cm^3
• Polarizability: 13.608015 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.498

Product Information

• Purity: 95%