4-amino-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-one hydrochloride

• ChemBase ID: 241071
• Molecular Formular: C11H12ClF2NO2
• Molecular Mass: 263.6682864
• Monoisotopic Mass: 263.05246275
• SMILES: c12c(ccc(c2)OC(F)F)C(CCC1=O)N.Cl
• Canonical SMILES: FC(Oc1ccc2c(c1)C(=O)CCC2N)F.Cl
• InChI: InChI=1S/C11H11F2NO2.ClH/c12-11(13)16-6-1-2-7-8(5-6)10(15)4-3-9(7)14;/h1-2,5,9,11H,3-4,14H2;1H
• InChIKey: HAGZDDOYZMBPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-one hydrochloride
• IUPAC Traditional name: 4-amino-7-(difluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one hydrochloride
• Synonyms: 4-amino-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-one hydrochloride

Database IDs

• MDL Number: MFCD22421807
• PubChem SID: 164296981
• PubChem CID: 71756701

CALCULATED PROPERTIES

• Acid pKa: 15.540028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.205248
• LogD (pH = 7.4): 0.07107331
• Log P: 1.7125188
• Molar Refractivity: 53.9718 cm^3
• Polarizability: 20.581863 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.144

Product Information

• Purity: 95%