5-fluoro-2-{[(propan-2-ylidene)amino]oxy}benzonitrile

• ChemBase ID: 288749
• Molecular Formular: C10H9FN2O
• Molecular Mass: 192.1896632
• Monoisotopic Mass: 192.06989114
• SMILES: N#Cc1cc(F)ccc1ON=C(C)C
• Canonical SMILES: N#Cc1cc(F)ccc1ON=C(C)C
• InChI: InChI=1S/C10H9FN2O/c1-7(2)13-14-10-4-3-9(11)5-8(10)6-12/h3-5H,1-2H3
• InChIKey: JGZJTUBHFSYHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{[(propan-2-ylidene)amino]oxy}benzonitrile
• IUPAC Traditional name: 5-fluoro-2-[(propan-2-ylideneamino)oxy]benzonitrile
• Synonyms: 5-Fluoro-2-(propan-2-ylideneaminooxy)benzonitrile

Database IDs

• CAS Number: 868271-04-9
• PubChem SID: 180674280
• PubChem CID: 53488148

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1504648
• LogD (pH = 7.4): 2.1504767
• Log P: 2.150477
• Molar Refractivity: 50.2144 cm^3
• Polarizability: 18.77095 Å^3
• Polar Surface Area: 45.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%