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

• ChemBase ID: 263784
• Molecular Formular: C8H7F3N2O2
• Molecular Mass: 220.1485896
• Monoisotopic Mass: 220.04596213
• SMILES: N(C(=O)OCC(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(Nc1ccccn1)OCC(F)(F)F
• InChI: InChI=1S/C8H7F3N2O2/c9-8(10,11)5-15-7(14)13-6-3-1-2-4-12-6/h1-4H,5H2,(H,12,13,14)
• InChIKey: FCBOWXGAOKPCQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099824
• PubChem SID: 164319694
• PubChem CID: 39871478

CALCULATED PROPERTIES

• Acid pKa: 12.905787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1564
• LogD (pH = 7.4): 2.1620548
• Log P: 2.1621287
• Molar Refractivity: 46.1513 cm^3
• Polarizability: 16.467213 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 1.582

Product Information

• Purity: 95%