2,2,2-trifluoroethyl N-[4-(1H-1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]carbamate

• ChemBase ID: 264742
• Molecular Formular: C12H8F6N4O2
• Molecular Mass: 354.2079392
• Monoisotopic Mass: 354.05514484
• SMILES: c1(C(F)(F)F)c(NC(=O)OCC(F)(F)F)ccc(n2ncnc2)c1
• Canonical SMILES: O=C(Nc1ccc(cc1C(F)(F)F)n1cncn1)OCC(F)(F)F
• InChI: InChI=1S/C12H8F6N4O2/c13-11(14,15)4-24-10(23)21-9-2-1-7(22-6-19-5-20-22)3-8(9)12(16,17)18/h1-3,5-6H,4H2,(H,21,23)
• InChIKey: KSSYTQRGNVHGCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705628
• PubChem SID: 164320652
• PubChem CID: 47002276

CALCULATED PROPERTIES

• Acid pKa: 12.695625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.062393
• LogD (pH = 7.4): 3.0624876
• Log P: 3.062491
• Molar Refractivity: 71.5042 cm^3
• Polarizability: 25.004427 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.865

Product Information

• Purity: 95%