2-amino-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]acetamide

• ChemBase ID: 106273
• Molecular Formular: C12H9F3N2O3
• Molecular Mass: 286.2066696
• Monoisotopic Mass: 286.05652682
• SMILES: NCC(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• Canonical SMILES: NCC(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O3/c13-12(14,15)8-4-11(19)20-9-3-6(1-2-7(8)9)17-10(18)5-16/h1-4H,5,16H2,(H,17,18)
• InChIKey: ZYSZZPRWRYSWLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]acetamide
• IUPAC Traditional name: 2-amino-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]acetamide
• Synonyms: Gly-AFC; G-AFC; L-Gly-7-Amino-4-trifluoromethylcoumarin

Database IDs

• PubChem SID: 162105928
• PubChem CID: 25108495

CALCULATED PROPERTIES

• Acid pKa: 12.938136
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6122929
• LogD (pH = 7.4): 0.082098395
• Log P: 0.76076186
• Molar Refractivity: 64.9858 cm^3
• Polarizability: 23.421606 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true