2,2,2-trifluoroethyl N-[3-fluoro-4-(1H-pyrazol-1-yl)phenyl]carbamate

• ChemBase ID: 284723
• Molecular Formular: C12H9F4N3O2
• Molecular Mass: 303.2123728
• Monoisotopic Mass: 303.06308942
• SMILES: n1(c2c(cc(NC(=O)OCC(F)(F)F)cc2)F)nccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)n1cccn1)OCC(F)(F)F
• InChI: InChI=1S/C12H9F4N3O2/c13-9-6-8(18-11(20)21-7-12(14,15)16)2-3-10(9)19-5-1-4-17-19/h1-6H,7H2,(H,18,20)
• InChIKey: KWWFFZRNMLMZHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[3-fluoro-4-(1H-pyrazol-1-yl)phenyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[3-fluoro-4-(pyrazol-1-yl)phenyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[3-fluoro-4-(1H-pyrazol-1-yl)phenyl]carbamate

Database IDs

• MDL Number: MFCD20502243
• PubChem SID: 180670254
• PubChem CID: 54596095

CALCULATED PROPERTIES

• Acid pKa: 13.21866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0138104
• LogD (pH = 7.4): 3.0138626
• Log P: 3.013864
• Molar Refractivity: 66.5728 cm^3
• Polarizability: 24.06807 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 3.003

Product Information

• Purity: 95%