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-ol

• ChemBase ID: 189359
• Molecular Formular: C15H18F3NO4
• Molecular Mass: 333.3029296
• Monoisotopic Mass: 333.11879272
• SMILES: c12C(CC(C(F)(F)F)O)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(C(F)(F)F)O)C)cc2c1OCO2
• InChI: InChI=1S/C15H18F3NO4/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/h5,9,11,20H,3-4,6-7H2,1-2H3
• InChIKey: UXFNZISLPDRVOR-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-ol
• 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-ol

Database IDs

• PubChem SID: 164245269
• PubChem CID: 3797423

CALCULATED PROPERTIES

• Acid pKa: 11.345327
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.52692044
• LogD (pH = 7.4): 1.7631061
• Log P: 1.8645813
• Molar Refractivity: 76.0886 cm^3
• Polarizability: 28.969448 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Eritro/Treo (3:2)
• Classification: Rare Derivatives of Natural Compounds