2,2,2-trifluoroethyl N-[2-(4-methoxyphenoxy)pyridin-3-yl]carbamate

• ChemBase ID: 264743
• Molecular Formular: C15H13F3N2O4
• Molecular Mass: 342.2699296
• Monoisotopic Mass: 342.08274157
• SMILES: c1(c(NC(=O)OCC(F)(F)F)cccn1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1ncccc1NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C15H13F3N2O4/c1-22-10-4-6-11(7-5-10)24-13-12(3-2-8-19-13)20-14(21)23-9-15(16,17)18/h2-8H,9H2,1H3,(H,20,21)
• InChIKey: HSXWXVXREIACDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[2-(4-methoxyphenoxy)pyridin-3-yl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[2-(4-methoxyphenoxy)pyridin-3-yl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[2-(4-methoxyphenoxy)pyridin-3-yl]carbamate

Database IDs

• MDL Number: MFCD15209538
• PubChem SID: 164320653
• PubChem CID: 47002277

CALCULATED PROPERTIES

• Acid pKa: 11.707027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5047185
• LogD (pH = 7.4): 3.5047238
• Log P: 3.5047445
• Molar Refractivity: 78.8553 cm^3
• Polarizability: 29.146519 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.599

Product Information

• Purity: 95%