2,2,2-trifluoroethyl N-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]carbamate

• ChemBase ID: 262496
• Molecular Formular: C9H12F3N3O3
• Molecular Mass: 267.2050896
• Monoisotopic Mass: 267.08307592
• SMILES: c1(cn(nc1)CCOC)NC(=O)OCC(F)(F)F
• Canonical SMILES: COCCn1ncc(c1)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C9H12F3N3O3/c1-17-3-2-15-5-7(4-13-15)14-8(16)18-6-9(10,11)12/h4-5H,2-3,6H2,1H3,(H,14,16)
• InChIKey: JGRVTTMRUBBSIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195860
• PubChem SID: 164318406
• PubChem CID: 45792095

CALCULATED PROPERTIES

• Acid pKa: 11.892853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1662095
• LogD (pH = 7.4): 1.1662146
• Log P: 1.166228
• Molar Refractivity: 67.9416 cm^3
• Polarizability: 20.417149 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 0.916

Product Information

• Purity: 95%