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

• ChemBase ID: 310409
• Molecular Formular: C9H9FN2O
• Molecular Mass: 180.1789632
• Monoisotopic Mass: 180.06989114
• SMILES: C1(=O)C(c2c(N1)ccc(c2)F)CN
• Canonical SMILES: NCC1C(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C9H9FN2O/c10-5-1-2-8-6(3-5)7(4-11)9(13)12-8/h1-3,7H,4,11H2,(H,12,13)
• InChIKey: ALAQFQSRSWVPPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-5-fluoro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-(aminomethyl)-5-fluoro-1,3-dihydroindol-2-one
• Synonyms: 3-(aminomethyl)-5-fluoroindolin-2-one; 3-(aminomethyl)-5-fluoro-1,3-dihydro-2H-indol-2-one

Database IDs

• CAS Number: 518066-41-6
• MDL Number: MFCD06738904

CALCULATED PROPERTIES

• Acid pKa: 11.336977
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3898711
• LogD (pH = 7.4): -0.84102345
• Log P: 0.37008545
• Molar Refractivity: 47.808 cm^3
• Polarizability: 17.537645 Å^3
• Polar Surface Area: 55.12 Å^2

PROPERTIES

Product Information

• Purity: 98%