2,2,2-trifluoroethyl N-[1-(2-methylpropyl)-1H-pyrazol-5-yl]carbamate

• ChemBase ID: 264725
• Molecular Formular: C10H14F3N3O2
• Molecular Mass: 265.2322696
• Monoisotopic Mass: 265.10381136
• SMILES: c1(n(ncc1)CC(C)C)NC(=O)OCC(F)(F)F
• Canonical SMILES: CC(Cn1nccc1NC(=O)OCC(F)(F)F)C
• InChI: InChI=1S/C10H14F3N3O2/c1-7(2)5-16-8(3-4-14-16)15-9(17)18-6-10(11,12)13/h3-4,7H,5-6H2,1-2H3,(H,15,17)
• InChIKey: FOIPVGJETWKNPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[1-(2-methylpropyl)-1H-pyrazol-5-yl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[2-(2-methylpropyl)pyrazol-3-yl]carbamate
• Synonyms: 2,2,2-trifluoroethyl 1-isobutyl-1H-pyrazol-5-ylcarbamate

Database IDs

• MDL Number: MFCD18380594
• PubChem SID: 164320635
• PubChem CID: 50986568

CALCULATED PROPERTIES

• Acid pKa: 13.789883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5467446
• LogD (pH = 7.4): 2.546797
• Log P: 2.5467978
• Molar Refractivity: 69.8956 cm^3
• Polarizability: 21.401962 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 2.437

Product Information

• Purity: 95%