2,2,2-trifluoroethyl N-(1-ethyl-1H-pyrazol-4-yl)carbamate

• ChemBase ID: 262494
• Molecular Formular: C8H10F3N3O2
• Molecular Mass: 237.1791096
• Monoisotopic Mass: 237.07251124
• SMILES: c1(cn(nc1)CC)NC(=O)OCC(F)(F)F
• Canonical SMILES: CCn1ncc(c1)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C8H10F3N3O2/c1-2-14-4-6(3-12-14)13-7(15)16-5-8(9,10)11/h3-4H,2,5H2,1H3,(H,13,15)
• InChIKey: DOMQBKMQXJNWPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(1-ethyl-1H-pyrazol-4-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(1-ethylpyrazol-4-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(1-ethyl-1H-pyrazol-4-yl)carbamate

Database IDs

• MDL Number: MFCD12134736
• PubChem SID: 164318404
• PubChem CID: 43543991

CALCULATED PROPERTIES

• Acid pKa: 11.893757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.569992
• LogD (pH = 7.4): 1.569998
• Log P: 1.5700116
• Molar Refractivity: 61.6467 cm^3
• Polarizability: 17.843159 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.379

Product Information

• Purity: 95%