2,2,2-trifluoroethyl 3-(dimethylamino)-1-oxo-1,2-dihydroisoquinoline-4-carboxylate

• ChemBase ID: 270886
• Molecular Formular: C14H13F3N2O3
• Molecular Mass: 314.2598296
• Monoisotopic Mass: 314.08782695
• SMILES: c1(c(c2c(c(=O)[nH]1)cccc2)C(=O)OCC(F)(F)F)N(C)C
• Canonical SMILES: O=C(c1c([nH]c(=O)c2c1cccc2)N(C)C)OCC(F)(F)F
• InChI: InChI=1S/C14H13F3N2O3/c1-19(2)11-10(13(21)22-7-14(15,16)17)8-5-3-4-6-9(8)12(20)18-11/h3-6H,7H2,1-2H3,(H,18,20)
• InChIKey: OGXAPHYDSJBUGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl 3-(dimethylamino)-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
• IUPAC Traditional name: 2,2,2-trifluoroethyl 3-(dimethylamino)-1-oxo-2H-isoquinoline-4-carboxylate
• Synonyms: 2,2,2-trifluoroethyl 3-(dimethylamino)-1-oxo-1,2-dihydroisoquinoline-4-carboxylate

Database IDs

• MDL Number: MFCD18483167
• PubChem SID: 164326796
• PubChem CID: 52908174

CALCULATED PROPERTIES

• Acid pKa: 12.267714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3978968
• LogD (pH = 7.4): 2.4629536
• Log P: 2.4640696
• Molar Refractivity: 82.6595 cm^3
• Polarizability: 26.505945 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.796

Product Information

• Purity: 95%