2,2,2-trifluoroethyl N-(4-methyl-2-oxo-2H-chromen-7-yl)carbamate

• ChemBase ID: 263873
• Molecular Formular: C13H10F3NO4
• Molecular Mass: 301.2180096
• Monoisotopic Mass: 301.05619247
• SMILES: c12oc(=O)cc(c1ccc(c2)NC(=O)OCC(F)(F)F)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)oc(=O)cc2C)OCC(F)(F)F
• InChI: InChI=1S/C13H10F3NO4/c1-7-4-11(18)21-10-5-8(2-3-9(7)10)17-12(19)20-6-13(14,15)16/h2-5H,6H2,1H3,(H,17,19)
• InChIKey: PLKKCAVIEHUKIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(4-methyl-2-oxo-2H-chromen-7-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(4-methyl-2-oxochromen-7-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(4-methyl-2-oxo-2H-chromen-7-yl)carbamate

Database IDs

• MDL Number: MFCD13196191
• PubChem SID: 164319783
• PubChem CID: 45792438

CALCULATED PROPERTIES

• Acid pKa: 12.859521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.894852
• LogD (pH = 7.4): 2.8948505
• Log P: 2.894852
• Molar Refractivity: 67.7673 cm^3
• Polarizability: 24.485369 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.795

Product Information

• Purity: 95%