2,2,2-trifluoroethyl N-(5-phenyl-1,2,4-triazin-3-yl)carbamate

• ChemBase ID: 267212
• Molecular Formular: C12H9F3N4O2
• Molecular Mass: 298.2206696
• Monoisotopic Mass: 298.06776021
• SMILES: c1(NC(=O)OCC(F)(F)F)nc(cnn1)c1ccccc1
• Canonical SMILES: O=C(Nc1nncc(n1)c1ccccc1)OCC(F)(F)F
• InChI: InChI=1S/C12H9F3N4O2/c13-12(14,15)7-21-11(20)18-10-17-9(6-16-19-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,17,18,19,20)
• InChIKey: NHPXLWBHMNIUMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(5-phenyl-1,2,4-triazin-3-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(5-phenyl-1,2,4-triazin-3-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(5-phenyl-1,2,4-triazin-3-yl)carbamate

Database IDs

• MDL Number: MFCD16547541
• PubChem SID: 164323122
• PubChem CID: 47002958

CALCULATED PROPERTIES

• Acid pKa: 13.269775
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.593925
• LogD (pH = 7.4): 2.5939243
• Log P: 2.593925
• Molar Refractivity: 69.2325 cm^3
• Polarizability: 25.405207 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.364

Product Information

• Purity: 95%