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

• ChemBase ID: 287708
• Molecular Formular: C10H6F3NO
• Molecular Mass: 213.1559496
• Monoisotopic Mass: 213.04014848
• SMILES: O=c1[nH]ccc2c1ccc(C(F)(F)F)c2
• Canonical SMILES: O=c1[nH]ccc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H6F3NO/c11-10(12,13)7-1-2-8-6(5-7)3-4-14-9(8)15/h1-5H,(H,14,15)
• InChIKey: VOZOQWOUOOVFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 6-(trifluoromethyl)-2H-isoquinolin-1-one
• Synonyms: 6-(Trifluoromethyl)isoquinolin-1(2H)-one

Database IDs

• CAS Number: 1184916-59-3
• PubChem SID: 180673239
• PubChem CID: 42609185

CALCULATED PROPERTIES

• Acid pKa: 12.770523
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.202078
• LogD (pH = 7.4): 2.2020767
• Log P: 2.202078
• Molar Refractivity: 49.4095 cm^3
• Polarizability: 17.161512 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%