2-(4-aminophenoxy)-6-fluorobenzonitrile

• ChemBase ID: 270659
• Molecular Formular: C13H9FN2O
• Molecular Mass: 228.2217632
• Monoisotopic Mass: 228.06989114
• SMILES: c1(c(Oc2ccc(N)cc2)cccc1F)C#N
• Canonical SMILES: N#Cc1c(cccc1F)Oc1ccc(cc1)N
• InChI: InChI=1S/C13H9FN2O/c14-12-2-1-3-13(11(12)8-15)17-10-6-4-9(16)5-7-10/h1-7H,16H2
• InChIKey: WVIYONKOBSTSQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenoxy)-6-fluorobenzonitrile
• IUPAC Traditional name: 2-(4-aminophenoxy)-6-fluorobenzonitrile
• Synonyms: 2-(4-aminophenoxy)-6-fluorobenzonitrile

Database IDs

• MDL Number: MFCD12088074
• PubChem SID: 164326569
• PubChem CID: 43609010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.632176
• LogD (pH = 7.4): 2.643262
• Log P: 2.6434052
• Molar Refractivity: 62.9372 cm^3
• Polarizability: 23.288322 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.589

Product Information

• Purity: 95%