2-{[3-(4-fluorophenoxy)-4-oxo-4H-chromen-7-yl]oxy}-2-oxoethan-1-aminium trifluoroacetate

• ChemBase ID: 191956
• Molecular Formular: C19H13F4NO7
• Molecular Mass: 443.3026328
• Monoisotopic Mass: 443.06281464
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C[NH3+])cc2)Oc1ccc(F)cc1.C(C(=O)[O-])(F)(F)F
• Canonical SMILES: [O-]C(=O)C(F)(F)F.[NH3+]CC(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)F
• InChI: InChI=1S/C17H12FNO5.C2HF3O2/c18-10-1-3-11(4-2-10)23-15-9-22-14-7-12(24-16(20)8-19)5-6-13(14)17(15)21;3-2(4,5)1(6)7/h1-7,9H,8,19H2;(H,6,7)
• InChIKey: VRKGMALZJQUBKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4-fluorophenoxy)-4-oxo-4H-chromen-7-yl]oxy}-2-oxoethan-1-aminium trifluoroacetate
• IUPAC Traditional name: 2-{[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy}-2-oxoethanaminium trifluoroacetate

Database IDs

• PubChem SID: 164247866
• PubChem CID: 52993734

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80713385
• LogD (pH = 7.4): 1.9688222
• Log P: 2.0523417
• Molar Refractivity: 93.5167 cm^3
• Polarizability: 31.51959 Å^3
• Polar Surface Area: 89.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CF3COO-
• Classification: Rare Derivatives of Natural Compounds