3-amino-5,6-difluoro-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 248353
• Molecular Formular: C9H7F2NO
• Molecular Mass: 183.1547864
• Monoisotopic Mass: 183.04957029
• SMILES: c12c(cc(c(c2)F)F)C(CC1=O)N
• Canonical SMILES: NC1CC(=O)c2c1cc(F)c(c2)F
• InChI: InChI=1S/C9H7F2NO/c10-6-1-4-5(2-7(6)11)9(13)3-8(4)12/h1-2,8H,3,12H2
• InChIKey: XNYIPDLHDWBKKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5,6-difluoro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 3-amino-5,6-difluoro-2,3-dihydroinden-1-one
• Synonyms: 3-amino-5,6-difluoro-2,3-dihydro-1H-inden-1-one

Database IDs

• PubChem SID: 164304263
• PubChem CID: 71758453

CALCULATED PROPERTIES

• Acid pKa: 14.827789
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8746083
• LogD (pH = 7.4): -0.38935485
• Log P: 0.94017446
• Molar Refractivity: 43.1775 cm^3
• Polarizability: 16.142157 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.798

Product Information

• Purity: null%