1-[(2-fluorophenyl)methyl]-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 55954
• Molecular Formular: C15H10FNO2
• Molecular Mass: 255.2438032
• Monoisotopic Mass: 255.06955679
• SMILES: N1(C(=O)C(=O)c2c1cccc2)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CN1c2ccccc2C(=O)C1=O
• InChI: InChI=1S/C15H10FNO2/c16-12-7-3-1-5-10(12)9-17-13-8-4-2-6-11(13)14(18)15(17)19/h1-8H,9H2
• InChIKey: HOPOKHJZWPDLNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]indole-2,3-dione
• Synonyms: 1-(2-Fluorobenzyl)-1H-indole-2,3-dione

Database IDs

• CAS Number: 346640-52-6
• MDL Number: MFCD01907030
• PubChem SID: 162060717
• PubChem CID: 2173069

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6827848
• LogD (pH = 7.4): 2.6827848
• Log P: 2.6827848
• Molar Refractivity: 68.4199 cm^3
• Polarizability: 25.629805 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false