2,2,2-trifluoroethyl N-(6-methoxypyridin-3-yl)carbamate

• ChemBase ID: 262490
• Molecular Formular: C9H9F3N2O3
• Molecular Mass: 250.1745696
• Monoisotopic Mass: 250.05652682
• SMILES: C(COC(=O)Nc1cnc(cc1)OC)(F)(F)F
• Canonical SMILES: COc1ccc(cn1)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C9H9F3N2O3/c1-16-7-3-2-6(4-13-7)14-8(15)17-5-9(10,11)12/h2-4H,5H2,1H3,(H,14,15)
• InChIKey: JPQGUJUPFIQDRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(6-methoxypyridin-3-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(6-methoxypyridin-3-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(6-methoxypyridin-3-yl)carbamate

Database IDs

• MDL Number: MFCD11099789
• PubChem SID: 164318400
• PubChem CID: 39871412

CALCULATED PROPERTIES

• Acid pKa: 12.576097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0043378
• LogD (pH = 7.4): 2.0044532
• Log P: 2.0044575
• Molar Refractivity: 52.6145 cm^3
• Polarizability: 19.028662 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.411

Product Information

• Purity: 95%