3-(trifluoroacetyl)-2H-chromen-2-one

• ChemBase ID: 97454
• Molecular Formular: C11H5F3O3
• Molecular Mass: 242.1508096
• Monoisotopic Mass: 242.01907868
• SMILES: o1c2c(cccc2)cc(c1=O)C(=O)C(F)(F)F
• Canonical SMILES: O=c1oc2ccccc2cc1C(=O)C(F)(F)F
• InChI: InChI=1S/C11H5F3O3/c12-11(13,14)9(15)7-5-6-3-1-2-4-8(6)17-10(7)16/h1-5H
• InChIKey: IYIZRPNLJMTSTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoroacetyl)-2H-chromen-2-one
• IUPAC Traditional name: 3-(trifluoroacetyl)chromen-2-one
• Synonyms: 3-(Trifluoroacetyl)coumarin

Database IDs

• MDL Number: MFCD03094246
• PubChem SID: 162084061
• PubChem CID: 2778339

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.832557
• LogD (pH = 7.4): 2.832557
• Log P: 2.832557
• Molar Refractivity: 52.1842 cm^3
• Polarizability: 18.954748 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant