1,1,1-trifluoro-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}propan-2-one

• ChemBase ID: 187884
• Molecular Formular: C15H16F3NO4
• Molecular Mass: 331.2870496
• Monoisotopic Mass: 331.10314266
• SMILES: c12C(CC(=O)C(F)(F)F)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C(F)(F)F)C)cc2c1OCO2
• InChI: InChI=1S/C15H16F3NO4/c1-19-4-3-8-5-10-13(23-7-22-10)14(21-2)12(8)9(19)6-11(20)15(16,17)18/h5,9H,3-4,6-7H2,1-2H3
• InChIKey: JFEQXPXHIDGNQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}propan-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}propan-2-one

Database IDs

• PubChem SID: 164243794
• PubChem CID: 5121524

CALCULATED PROPERTIES

• Acid pKa: 11.985782
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9230843
• LogD (pH = 7.4): 2.633266
• Log P: 2.6568105
• Molar Refractivity: 75.1559 cm^3
• Polarizability: 28.442192 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds