2-bromo-2-[bromo(phenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 81927
• Molecular Formular: C17H14Br2O
• Molecular Mass: 394.10046
• Monoisotopic Mass: 391.94113907
• SMILES: O=C1C(C(c2ccccc2)Br)(CCc2ccccc12)Br
• Canonical SMILES: BrC(C1(Br)CCc2c(C1=O)cccc2)c1ccccc1
• InChI: InChI=1S/C17H14Br2O/c18-15(13-7-2-1-3-8-13)17(19)11-10-12-6-4-5-9-14(12)16(17)20/h1-9,15H,10-11H2
• InChIKey: IXNZDXYMRGOCOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-[bromo(phenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 2-bromo-2-[bromo(phenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-one
• Synonyms: 2-bromo-2-[bromo(phenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-one

Database IDs

• MDL Number: MFCD00156724
• PubChem SID: 162069046
• PubChem CID: 288805

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.660329
• LogD (pH = 7.4): 5.660329
• Log P: 5.660329
• Molar Refractivity: 88.4277 cm^3
• Polarizability: 33.817535 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false