2,2,2-trifluoroethyl N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]carbamate

• ChemBase ID: 266035
• Molecular Formular: C8H11F3N4O2
• Molecular Mass: 252.1937496
• Monoisotopic Mass: 252.08341027
• SMILES: c1(n(cnn1)C)C(NC(=O)OCC(F)(F)F)C
• Canonical SMILES: CC(c1nncn1C)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C8H11F3N4O2/c1-5(6-14-12-4-15(6)2)13-7(16)17-3-8(9,10)11/h4-5H,3H2,1-2H3,(H,13,16)
• InChIKey: RMLODLFOEBGNDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]carbamate

Database IDs

• MDL Number: MFCD15209574
• PubChem SID: 164321945
• PubChem CID: 47002570

CALCULATED PROPERTIES

• Acid pKa: 10.454456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27881095
• LogD (pH = 7.4): 0.27859256
• Log P: 0.27893332
• Molar Refractivity: 52.9375 cm^3
• Polarizability: 18.886894 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): -0.511

Product Information

• Purity: 95%