3-amino-5-fluoro-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 248352
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: c12c(C(=O)CC1N)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)C(N)CC2=O
• InChI: InChI=1S/C9H8FNO/c10-5-1-2-6-7(3-5)8(11)4-9(6)12/h1-3,8H,4,11H2
• InChIKey: USCREVUJYBLBLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19369722
• PubChem SID: 164304262
• PubChem CID: 13953954

CALCULATED PROPERTIES

• Acid pKa: 14.983345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0358849
• LogD (pH = 7.4): -0.5776364
• Log P: 0.79747254
• Molar Refractivity: 42.9611 cm^3
• Polarizability: 16.372091 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.699

Product Information

• Purity: null%