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

• ChemBase ID: 263496
• Molecular Formular: C6H6F3N3O2
• Molecular Mass: 209.1259496
• Monoisotopic Mass: 209.04121111
• SMILES: C(COC(=O)Nc1c[nH]nc1)(F)(F)F
• Canonical SMILES: O=C(Nc1c[nH]nc1)OCC(F)(F)F
• InChI: InChI=1S/C6H6F3N3O2/c7-6(8,9)3-14-5(13)12-4-1-10-11-2-4/h1-2H,3H2,(H,10,11)(H,12,13)
• InChIKey: OCPXUIQUCQWUSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12133902
• PubChem SID: 164319406
• PubChem CID: 43540333

CALCULATED PROPERTIES

• Acid pKa: 11.902944
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0894986
• LogD (pH = 7.4): 1.0895143
• Log P: 1.0895276
• Molar Refractivity: 41.6821 cm^3
• Polarizability: 14.391767 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 1.141

Product Information

• Purity: 95%