2-(4-amino-2-fluorophenoxy)benzonitrile

• ChemBase ID: 284986
• Molecular Formular: C13H9FN2O
• Molecular Mass: 228.2217632
• Monoisotopic Mass: 228.06989114
• SMILES: O(c1c(cc(N)cc1)F)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1Oc1ccc(cc1F)N
• InChI: InChI=1S/C13H9FN2O/c14-11-7-10(16)5-6-13(11)17-12-4-2-1-3-9(12)8-15/h1-7H,16H2
• InChIKey: LWCBMXFEHUHNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-2-fluorophenoxy)benzonitrile
• IUPAC Traditional name: 2-(4-amino-2-fluorophenoxy)benzonitrile
• Synonyms: 2-(4-amino-2-fluorophenoxy)benzonitrile

Database IDs

• MDL Number: MFCD11193302
• PubChem SID: 180670517
• PubChem CID: 28972723

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.641212
• LogD (pH = 7.4): 2.6433775
• Log P: 2.6434052
• Molar Refractivity: 62.9372 cm^3
• Polarizability: 23.28694 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.669

Product Information

• Purity: 95%