6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 815663
• Molecular Formular: C11H9F3O
• Molecular Mass: 214.1837696
• Monoisotopic Mass: 214.06054957
• SMILES: c1cc2c(cc1C(F)(F)F)CCCC2=O
• Canonical SMILES: O=C1CCCc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C11H9F3O/c12-11(13,14)8-4-5-9-7(6-8)2-1-3-10(9)15/h4-6H,1-3H2
• InChIKey: UHPCUZXSDJQOPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 6-(trifluoromethyl)-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 6-(trifluoromethyl)-3,4-dihydronaphthalen-1(2H)-one

Database IDs

• CAS Number: 62620-71-7

CALCULATED PROPERTIES

• Acid pKa: 16.657368
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1589732
• LogD (pH = 7.4): 3.1589732
• Log P: 3.1589732
• Molar Refractivity: 50.3004 cm^3
• Polarizability: 18.151031 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%