7-(trifluoromethyl)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 814501
• Molecular Formular: C10H6F3NO
• Molecular Mass: 213.1559496
• Monoisotopic Mass: 213.04014848
• SMILES: c1(cc2c(cc1)cc[nH]c2=O)C(F)(F)F
• Canonical SMILES: O=c1[nH]ccc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C10H6F3NO/c11-10(12,13)7-2-1-6-3-4-14-9(15)8(6)5-7/h1-5H,(H,14,15)
• InChIKey: BTXOPRIQIDKOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethyl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 7-(trifluoromethyl)-2H-isoquinolin-1-one
• Synonyms: 7-(trifluoromethyl)isoquinolin-1(2H)-one

Database IDs

• CAS Number: 410086-28-1

CALCULATED PROPERTIES

• Acid pKa: 12.745943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.202078
• LogD (pH = 7.4): 2.2020764
• Log P: 2.202078
• Molar Refractivity: 49.4095 cm^3
• Polarizability: 17.161495 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%