(3Z)-3-[(4-aminophenyl)imino]-5-fluoro-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 71106
• Molecular Formular: C14H10FN3O
• Molecular Mass: 255.2471032
• Monoisotopic Mass: 255.08079018
• SMILES: N1C(=O)/C(=N\c2ccc(cc2)N)/c2cc(ccc12)F
• Canonical SMILES: Nc1ccc(cc1)/N=C/1\C(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C14H10FN3O/c15-8-1-6-12-11(7-8)13(14(19)18-12)17-10-4-2-9(16)3-5-10/h1-7H,16H2,(H,17,18,19)
• InChIKey: SCOVACFZFWIZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-[(4-aminophenyl)imino]-5-fluoro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-[(4-aminophenyl)imino]-5-fluoro-1H-indol-2-one
• Synonyms: 3-(4-Amino-phenylimino)-5-fluoro-1,3-dihydro-indol-2-one

Database IDs

• PubChem SID: 162103655
• PubChem CID: 71299897

CALCULATED PROPERTIES

• Log P: 2.427078
• Molar Refractivity: 74.1374 cm^3
• Polarizability: 25.575586 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.171662
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4249802
• LogD (pH = 7.4): 2.4263542

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false