5-fluoro-3-(4-hydroxybutyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 99978
• Molecular Formular: C12H14FNO2
• Molecular Mass: 223.2434632
• Monoisotopic Mass: 223.10085691
• SMILES: N1C(=O)C(c2cc(ccc12)F)CCCCO
• Canonical SMILES: OCCCCC1C(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C12H14FNO2/c13-8-4-5-11-10(7-8)9(12(16)14-11)3-1-2-6-15/h4-5,7,9,15H,1-3,6H2,(H,14,16)
• InChIKey: BJTPHHHQUXBPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-(4-hydroxybutyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-fluoro-3-(4-hydroxybutyl)-1,3-dihydroindol-2-one
• Synonyms: 5-Fluoro-3-(4-hydroxybut-1-yl)-1,3-dihydroindol-2-one; 5-Fluoro-3-(4-hydroxybut-1-yl)-2-oxindole

Database IDs

• CAS Number: 637341-60-7
• MDL Number: MFCD06245572
• PubChem SID: 162086224
• PubChem CID: 2771854

CALCULATED PROPERTIES

• Acid pKa: 13.2714
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6547657
• LogD (pH = 7.4): 1.6547652
• Log P: 1.6547657
• Molar Refractivity: 60.1075 cm^3
• Polarizability: 22.160433 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant