(1Z)-1-[(2-fluorophenyl)imino]-1H-isoindol-3-amine

• ChemBase ID: 233007
• Molecular Formular: C14H10FN3
• Molecular Mass: 239.2477032
• Monoisotopic Mass: 239.08587556
• SMILES: N1=C(c2c(/C/1=N/c1c(F)cccc1)cccc2)N
• Canonical SMILES: Fc1ccccc1/N=C/1\N=C(c2c1cccc2)N
• InChI: InChI=1S/C14H10FN3/c15-11-7-3-4-8-12(11)17-14-10-6-2-1-5-9(10)13(16)18-14/h1-8H,(H2,16,17,18)
• InChIKey: FOGIFYUPOMDYNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z)-1-[(2-fluorophenyl)imino]-1H-isoindol-3-amine
• IUPAC Traditional name: (3Z)-3-[(2-fluorophenyl)imino]isoindol-1-amine
• Synonyms: (1Z)-1-[(2-fluorophenyl)imino]-1H-isoindol-3-amine

Database IDs

• MDL Number: MFCD02724554
• PubChem SID: 164288917
• PubChem CID: 705571

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6879061
• LogD (pH = 7.4): 2.6320665
• Log P: 2.6819084
• Molar Refractivity: 70.456 cm^3
• Polarizability: 25.06443 Å^3
• Polar Surface Area: 50.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.967

Product Information

• Purity: 95%