4-[(3-fluorophenyl)methoxy]benzonitrile

• ChemBase ID: 254709
• Molecular Formular: C14H10FNO
• Molecular Mass: 227.2337032
• Monoisotopic Mass: 227.07464217
• SMILES: N#Cc1ccc(OCc2cc(F)ccc2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)OCc1cccc(c1)F
• InChI: InChI=1S/C14H10FNO/c15-13-3-1-2-12(8-13)10-17-14-6-4-11(9-16)5-7-14/h1-8H,10H2
• InChIKey: ZAAMMXIRNCLZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-fluorophenyl)methoxy]benzonitrile
• IUPAC Traditional name: 4-[(3-fluorophenyl)methoxy]benzonitrile
• Synonyms: 4-[(3-fluorobenzyl)oxy]benzonitrile

Database IDs

• MDL Number: MFCD06626647
• PubChem SID: 164310619
• PubChem CID: 2229383

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5388458
• LogD (pH = 7.4): 3.5388458
• Log P: 3.5388458
• Molar Refractivity: 63.0718 cm^3
• Polarizability: 23.914011 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.73

Product Information

• Purity: 95%