5-(difluoromethyl)-8-fluoro-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 71222
• Molecular Formular: C11H9F3O
• Molecular Mass: 214.1837696
• Monoisotopic Mass: 214.06054957
• SMILES: C1(=O)CCCc2c(ccc(c12)F)C(F)F
• Canonical SMILES: FC(c1ccc(c2c1CCCC2=O)F)F
• InChI: InChI=1S/C11H9F3O/c12-8-5-4-7(11(13)14)6-2-1-3-9(15)10(6)8/h4-5,11H,1-3H2
• InChIKey: FSSSVKSYCYMUGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(difluoromethyl)-8-fluoro-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 5-(difluoromethyl)-8-fluoro-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 5-(Difluoromethyl)-8-fluoro-3,4-dihydronaphthalen-1(2H)-one

Database IDs

• CAS Number: 1092349-35-3
• PubChem SID: 162036817
• PubChem CID: 71299216

CALCULATED PROPERTIES

• Acid pKa: 15.779356
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8129146
• LogD (pH = 7.4): 2.8129146
• Log P: 2.8129146
• Molar Refractivity: 49.6271 cm^3
• Polarizability: 18.118206 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false