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

• ChemBase ID: 264718
• Molecular Formular: C9H12F3N3O2
• Molecular Mass: 251.2056896
• Monoisotopic Mass: 251.0881613
• SMILES: c1(n(ncc1)C(C)C)NC(=O)OCC(F)(F)F
• Canonical SMILES: CC(n1nccc1NC(=O)OCC(F)(F)F)C
• InChI: InChI=1S/C9H12F3N3O2/c1-6(2)15-7(3-4-13-15)14-8(16)17-5-9(10,11)12/h3-4,6H,5H2,1-2H3,(H,14,16)
• InChIKey: KBDOFUHFGVWNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917235
• PubChem SID: 164320628
• PubChem CID: 53616785

CALCULATED PROPERTIES

• Acid pKa: 13.779853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0758271
• LogD (pH = 7.4): 2.0758767
• Log P: 2.0758777
• Molar Refractivity: 65.3188 cm^3
• Polarizability: 19.61863 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.818

Product Information

• Purity: 95%