2,2,2-trifluoroethyl N-(2-chloropyridin-3-yl)carbamate

• ChemBase ID: 264705
• Molecular Formular: C8H6ClF3N2O2
• Molecular Mass: 254.5936496
• Monoisotopic Mass: 254.00698978
• SMILES: C(=O)(Nc1c(nccc1)Cl)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1cccnc1Cl)OCC(F)(F)F
• InChI: InChI=1S/C8H6ClF3N2O2/c9-6-5(2-1-3-13-6)14-7(15)16-4-8(10,11)12/h1-3H,4H2,(H,14,15)
• InChIKey: SJNZEJWHGGZYJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2-chloropyridin-3-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2-chloropyridin-3-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(2-chloropyridin-3-yl)carbamate

Database IDs

• MDL Number: MFCD20233434
• PubChem SID: 164320615
• PubChem CID: 54592534

CALCULATED PROPERTIES

• Acid pKa: 11.859111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3918881
• LogD (pH = 7.4): 2.3918786
• Log P: 2.391893
• Molar Refractivity: 51.7039 cm^3
• Polarizability: 18.540285 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.834

Product Information

• Purity: 95%