2,2,2-trifluoroethyl N-(2-oxo-2H-chromen-6-yl)carbamate

• ChemBase ID: 264760
• Molecular Formular: C12H8F3NO4
• Molecular Mass: 287.1914296
• Monoisotopic Mass: 287.0405424
• SMILES: o1c(=O)ccc2c1ccc(NC(=O)OCC(F)(F)F)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)ccc(=O)o2)OCC(F)(F)F
• InChI: InChI=1S/C12H8F3NO4/c13-12(14,15)6-19-11(18)16-8-2-3-9-7(5-8)1-4-10(17)20-9/h1-5H,6H2,(H,16,18)
• InChIKey: PBRDJMLJYQJFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2-oxo-2H-chromen-6-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2-oxochromen-6-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(2-oxo-2H-chromen-6-yl)carbamate

Database IDs

• MDL Number: MFCD20501891
• PubChem SID: 164320670
• PubChem CID: 54592540

CALCULATED PROPERTIES

• Acid pKa: 13.111889
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5954573
• LogD (pH = 7.4): 2.5954566
• Log P: 2.5954573
• Molar Refractivity: 63.4853 cm^3
• Polarizability: 22.695192 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.296

Product Information

• Purity: 95%