2,2,2-trifluoroethyl N-(pyridin-4-yl)carbamate

• ChemBase ID: 262946
• Molecular Formular: C8H7F3N2O2
• Molecular Mass: 220.1485896
• Monoisotopic Mass: 220.04596213
• SMILES: C(COC(=O)Nc1ccncc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccncc1)OCC(F)(F)F
• InChI: InChI=1S/C8H7F3N2O2/c9-8(10,11)5-15-7(14)13-6-1-3-12-4-2-6/h1-4H,5H2,(H,12,13,14)
• InChIKey: QBKKWJBKQQNTFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195927
• PubChem SID: 164318856
• PubChem CID: 45792203

CALCULATED PROPERTIES

• Acid pKa: 12.745315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4856626
• LogD (pH = 7.4): 1.5665069
• Log P: 1.5676712
• Molar Refractivity: 45.8378 cm^3
• Polarizability: 16.463463 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.582

Product Information

• Purity: 95%